(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

C30H42Cl3N19O10S2 — CID 173029281

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 173029281) has the molecular formula C30H42Cl3N19O10S2 and a molecular weight of 999.28 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
• PubChem CID: 173029281
• Molecular Formula: C30H42Cl3N19O10S2
• Molecular Weight: 999.28 g/mol
• Exact Mass: 997.19
• IUPAC Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
• SMILES: CN/C(=N/[N+](=O)[O-])NCC1CCOC1.CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C9H10ClN5O2.C8H10ClN5O3S.C7H14N4O3.C6H8ClN5O2S/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6;1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h1-2,5H,3-4,6H2,(H,11,13);2H,3-5H2,1H3;6H,2-5H2,1H3,(H2,8,9,10);2H,3H2,1H3,(H2,8,10,11)/b;11-8+
• InChIKey: NNPXJJHJZJRYOA-HCYCSFBOSA-N
• XLogP: 1.74
• TPSA: 349.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.28
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine (CID 173029281) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine.

What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine is CN/C(=N/[N+](=O)[O-])NCC1CCOC1.CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

The InChIKey is NNPXJJHJZJRYOA-HCYCSFBOSA-N. The full InChI is InChI=1S/C9H10ClN5O2.C8H10ClN5O3S.C7H14N4O3.C6H8ClN5O2S/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6;1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h1-2,5H,3-4,6H2,(H,11,13);2H,3-5H2,1H3;6H,2-5H2,1H3,(H2,8,9,10);2H,3H2,1H3,(H2,8,10,11)/b;11-8+;;.

What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 999.28 g/mol, XLogP of 1.74, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 173029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).