5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile

C14H15N5O2 — CID 62956850

IUPAC5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
SMILESCCCn1ccnc1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H15N5O2/c1-2-6-18-7-5-16-14(18)10-17-13-4-3-12(19(20)21)8-11(13)9-15/h3-5,7-8,17H,2,6,10H2,1H3
InChIKeyVHOUWLJFBIWREW-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.69
Rot. Bonds6

About 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile

5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile (PubChem CID 62956850) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
PubChem CID62956850
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
SMILESCCCn1ccnc1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H15N5O2/c1-2-6-18-7-5-16-14(18)10-17-13-4-3-12(19(20)21)8-11(13)9-15/h3-5,7-8,17H,2,6,10H2,1H3
InChIKeyVHOUWLJFBIWREW-UHFFFAOYSA-N
XLogP2.69
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.69
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

2-methyl-5-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955785
4-[(1-propylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788244
2-fluoro-5-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62955984
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81305601
2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81310091
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
CID 167809942
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile (CID 62956850) is 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile is CCCn1ccnc1CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is VHOUWLJFBIWREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-2-6-18-7-5-16-14(18)10-17-13-4-3-12(19(20)21)8-11(13)9-15/h3-5,7-8,17H,2,6,10H2,1H3.
What are the key properties of 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile?
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 62956850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).