N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide

C11H14ClN5O3 — CID 152747490

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
SMILESCCOC1CN(Cc2ccc(Cl)nc2)C(=N[N+](=O)[O-])N1
InChIInChI=1S/C11H14ClN5O3/c1-2-20-10-7-16(11(14-10)15-17(18)19)6-8-3-4-9(12)13-5-8/h3-5,10H,2,6-7H2,1H3,(H,14,15)
InChIKeyQNPHWDGUDSPRGF-UHFFFAOYSA-N
MW299.72 g/mol
LogP1.05
Rot. Bonds5

About N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide

N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide (PubChem CID 152747490) has the molecular formula C11H14ClN5O3 and a molecular weight of 299.72 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
PubChem CID152747490
Molecular FormulaC11H14ClN5O3
Molecular Weight299.72 g/mol
Exact Mass299.08
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
SMILESCCOC1CN(Cc2ccc(Cl)nc2)C(=N[N+](=O)[O-])N1
InChIInChI=1S/C11H14ClN5O3/c1-2-20-10-7-16(11(14-10)15-17(18)19)6-8-3-4-9(12)13-5-8/h3-5,10H,2,6-7H2,1H3,(H,14,15)
InChIKeyQNPHWDGUDSPRGF-UHFFFAOYSA-N
XLogP1.05
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide
CID 177457609
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
CID 135753588
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135686632
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450905
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450907

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide (CID 152747490) is N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide is CCOC1CN(Cc2ccc(Cl)nc2)C(=N[N+](=O)[O-])N1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide?
The InChIKey is QNPHWDGUDSPRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3/c1-2-20-10-7-16(11(14-10)15-17(18)19)6-8-3-4-9(12)13-5-8/h3-5,10H,2,6-7H2,1H3,(H,14,15).
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide has a molecular weight of 299.72 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 152747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).