4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile

C17H15N5O2 — CID 16562510

IUPAC4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O2/c18-11-13-6-7-15(17(10-13)22(23)24)19-8-3-9-21-12-20-14-4-1-2-5-16(14)21/h1-2,4-7,10,12,19H,3,8-9H2
InChIKeyTTXQKJRVLNUHHI-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.32
Rot. Bonds6

About 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile

4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile (PubChem CID 16562510) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
PubChem CID16562510
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O2/c18-11-13-6-7-15(17(10-13)22(23)24)19-8-3-9-21-12-20-14-4-1-2-5-16(14)21/h1-2,4-7,10,12,19H,3,8-9H2
InChIKeyTTXQKJRVLNUHHI-UHFFFAOYSA-N
XLogP3.32
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.32
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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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
CID 86890516
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
CID 64531252
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile (CID 16562510) is 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile?
The InChIKey is TTXQKJRVLNUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c18-11-13-6-7-15(17(10-13)22(23)24)19-8-3-9-21-12-20-14-4-1-2-5-16(14)21/h1-2,4-7,10,12,19H,3,8-9H2.
What are the key properties of 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile?
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 16562510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).