2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile

C13H13N5O2 — CID 4780362

IUPAC2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccnc1
InChIInChI=1S/C13H13N5O2/c14-9-11-8-12(18(19)20)2-3-13(11)16-4-1-6-17-7-5-15-10-17/h2-3,5,7-8,10,16H,1,4,6H2
InChIKeyQMSZIXUUIPYHJV-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.17
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile

2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile (PubChem CID 4780362) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile
PubChem CID4780362
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccnc1
InChIInChI=1S/C13H13N5O2/c14-9-11-8-12(18(19)20)2-3-13(11)16-4-1-6-17-7-5-15-10-17/h2-3,5,7-8,10,16H,1,4,6H2
InChIKeyQMSZIXUUIPYHJV-UHFFFAOYSA-N
XLogP2.17
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile (CID 4780362) is 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile?
The InChIKey is QMSZIXUUIPYHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-9-11-8-12(18(19)20)2-3-13(11)16-4-1-6-17-7-5-15-10-17/h2-3,5,7-8,10,16H,1,4,6H2.
What are the key properties of 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile?
2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile has a molecular weight of 271.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 4780362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).