1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine

C13H17N5O2 — CID 103976849

IUPAC1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C13H17N5O2/c1-8(14)9-4-5-17(7-9)13-15-11-3-2-10(18(19)20)6-12(11)16-13/h2-3,6,8-9H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyQQRWNSCCZVENEB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.64
Rot. Bonds3

About 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine

1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine (PubChem CID 103976849) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
PubChem CID103976849
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C13H17N5O2/c1-8(14)9-4-5-17(7-9)13-15-11-3-2-10(18(19)20)6-12(11)16-13/h2-3,6,8-9H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyQQRWNSCCZVENEB-UHFFFAOYSA-N
XLogP1.64
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.64
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

(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
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
1-[1-(4-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 113360794
1-[1-(6-amino-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanol
CID 112624225
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 75511389

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine (CID 103976849) is 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1.
What is the InChIKey of 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine?
The InChIKey is QQRWNSCCZVENEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8(14)9-4-5-17(7-9)13-15-11-3-2-10(18(19)20)6-12(11)16-13/h2-3,6,8-9H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine?
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine has a molecular weight of 275.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).