3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile

C7H9N5O2 — CID 163603031

IUPAC3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile
SMILESN#CCCn1cnc([N+](=O)[O-])c1CN
InChIInChI=1S/C7H9N5O2/c8-2-1-3-11-5-10-7(12(13)14)6(11)4-9/h5H,1,3-4,9H2
InChIKeyGZIJFLOYSCDHBL-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.16
Rot. Bonds4

About 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile

3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile (PubChem CID 163603031) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile
PubChem CID163603031
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile
SMILESN#CCCn1cnc([N+](=O)[O-])c1CN
InChIInChI=1S/C7H9N5O2/c8-2-1-3-11-5-10-7(12(13)14)6(11)4-9/h5H,1,3-4,9H2
InChIKeyGZIJFLOYSCDHBL-UHFFFAOYSA-N
XLogP0.16
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile
CID 175272131
3-(4,5-dimethylimidazol-1-yl)propanenitrile
CID 62350561
trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium
CID 71607696
2-(4,5-dinitroimidazol-1-yl)acetate
CID 7066809
3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
CID 63197680
1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
CID 23329523
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
(1-nitroimidazo[1,5-a]pyridin-5-yl)methanamine
CID 83877928
1-amino-3-nitropyrazole-4-carbonitrile
CID 14952778
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile (CID 163603031) is 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile is N#CCCn1cnc([N+](=O)[O-])c1CN.
What is the InChIKey of 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile?
The InChIKey is GZIJFLOYSCDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c8-2-1-3-11-5-10-7(12(13)14)6(11)4-9/h5H,1,3-4,9H2.
What are the key properties of 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile?
3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile has a molecular weight of 195.18 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile is sourced from PubChem (CID 163603031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).