6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine

C12H15N5O2 — CID 71635836

IUPAC6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCCNC3)[nH]c2c1
InChIInChI=1S/C12H15N5O2/c18-17(19)9-3-4-10-11(6-9)16-12(15-10)14-8-2-1-5-13-7-8/h3-4,6,8,13H,1-2,5,7H2,(H2,14,15,16)
InChIKeyIGSYPYKQPDJKGN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.63
Rot. Bonds3

About 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine

6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine (PubChem CID 71635836) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
PubChem CID71635836
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCCNC3)[nH]c2c1
InChIInChI=1S/C12H15N5O2/c18-17(19)9-3-4-10-11(6-9)16-12(15-10)14-8-2-1-5-13-7-8/h3-4,6,8,13H,1-2,5,7H2,(H2,14,15,16)
InChIKeyIGSYPYKQPDJKGN-UHFFFAOYSA-N
XLogP1.63
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.63
H-Bond Donors ≤ 53
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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Related Compounds

4-[(6-nitro-1H-benzimidazol-2-yl)amino]pyrrolidin-2-one
CID 107143727
N-[(3R)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride
CID 71637322
N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride
CID 71637361
6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
CID 71636023
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
CID 83037077
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71635770
N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63318856
6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
CID 71636026

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine?
The IUPAC name of 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine (CID 71635836) is 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine?
The canonical SMILES for 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(NC3CCCNC3)[nH]c2c1.
What is the InChIKey of 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine?
The InChIKey is IGSYPYKQPDJKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c18-17(19)9-3-4-10-11(6-9)16-12(15-10)14-8-2-1-5-13-7-8/h3-4,6,8,13H,1-2,5,7H2,(H2,14,15,16).
What are the key properties of 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine?
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine has a molecular weight of 261.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine is sourced from PubChem (CID 71635836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).