(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine

C11H13N5O2 — CID 71643786

IUPAC(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
SMILESN[C@@H]1CCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C11H13N5O2/c12-7-3-4-15(6-7)11-13-9-2-1-8(16(17)18)5-10(9)14-11/h1-2,5,7H,3-4,6,12H2,(H,13,14)/t7-/m1/s1
InChIKeyQVSZLMOLICNQSX-SSDOTTSWSA-N
MW247.26 g/mol
LogP1.01
Rot. Bonds2

About (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine

(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine (PubChem CID 71643786) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
PubChem CID71643786
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
SMILESN[C@@H]1CCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C11H13N5O2/c12-7-3-4-15(6-7)11-13-9-2-1-8(16(17)18)5-10(9)14-11/h1-2,5,7H,3-4,6,12H2,(H,13,14)/t7-/m1/s1
InChIKeyQVSZLMOLICNQSX-SSDOTTSWSA-N
XLogP1.01
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.01
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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Related Compounds

3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793057
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 159454094
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 75511389
1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580667

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine (CID 71643786) is (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine is N[C@@H]1CCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1.
What is the InChIKey of (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine?
The InChIKey is QVSZLMOLICNQSX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-7-3-4-15(6-7)11-13-9-2-1-8(16(17)18)5-10(9)14-11/h1-2,5,7H,3-4,6,12H2,(H,13,14)/t7-/m1/s1.
What are the key properties of (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine?
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine has a molecular weight of 247.26 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 71643786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).