N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide

C15H16ClN5O3 — CID 135474399

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIInChI=1S/C15H16ClN5O3/c16-10-5-9(12-13(18-7-17-12)14(10)21(23)24)15(22)19-11-6-20-3-1-8(11)2-4-20/h5,7-8,11H,1-4,6H2,(H,17,18)(H,19,22)/t11-/m1/s1
InChIKeyYTMAQHHWGOVABH-LLVKDONJSA-N
MW349.78 g/mol
LogP1.95
Rot. Bonds3

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide (PubChem CID 135474399) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide
PubChem CID135474399
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIInChI=1S/C15H16ClN5O3/c16-10-5-9(12-13(18-7-17-12)14(10)21(23)24)15(22)19-11-6-20-3-1-8(11)2-4-20/h5,7-8,11H,1-4,6H2,(H,17,18)(H,19,22)/t11-/m1/s1
InChIKeyYTMAQHHWGOVABH-LLVKDONJSA-N
XLogP1.95
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide (CID 135474399) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide?
The InChIKey is YTMAQHHWGOVABH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c16-10-5-9(12-13(18-7-17-12)14(10)21(23)24)15(22)19-11-6-20-3-1-8(11)2-4-20/h5,7-8,11H,1-4,6H2,(H,17,18)(H,19,22)/t11-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide has a molecular weight of 349.78 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135474399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).