(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide

C13H16ClN5O2 — CID 177457609

IUPAC(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1\N[C@@H]2CCCC[C@@H]2N1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H16ClN5O2/c14-12-6-5-9(7-15-12)8-18-11-4-2-1-3-10(11)16-13(18)17-19(20)21/h5-7,10-11H,1-4,8H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyHMFJCWJTMNOOER-MNOVXSKESA-N
MW309.76 g/mol
LogP2.00
Rot. Bonds3

About (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide

(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide (PubChem CID 177457609) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide
PubChem CID177457609
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1\N[C@@H]2CCCC[C@@H]2N1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H16ClN5O2/c14-12-6-5-9(7-15-12)8-18-11-4-2-1-3-10(11)16-13(18)17-19(20)21/h5-7,10-11H,1-4,8H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyHMFJCWJTMNOOER-MNOVXSKESA-N
XLogP2.00
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
CID 135753588
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
CID 152747490
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135686632
N-[1-[(6-chloro-3-pyridinyl)methylsulfonyl]imidazolidin-2-ylidene]nitramide
CID 173380317
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
(NZ)-N-[2-[(6-chloro-3-pyridinyl)methyl]-1,4,2-oxathiazinan-3-ylidene]nitramide
CID 22946101
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450905

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide (CID 177457609) is (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide is O=[N+]([O-])/N=C1\N[C@@H]2CCCC[C@@H]2N1Cc1ccc(Cl)nc1.
What is the InChIKey of (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide?
The InChIKey is HMFJCWJTMNOOER-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16ClN5O2/c14-12-6-5-9(7-15-12)8-18-11-4-2-1-3-10(11)16-13(18)17-19(20)21/h5-7,10-11H,1-4,8H2,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide?
(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide has a molecular weight of 309.76 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide is sourced from PubChem (CID 177457609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).