4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile

C12H11N5O2 — CID 78965596

IUPAC4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C12H11N5O2/c1-8-14-6-10(16-8)7-15-11-3-2-9(5-13)4-12(11)17(18)19/h2-4,6,15H,7H2,1H3,(H,14,16)
InChIKeyYVTXFMQIRNRUJC-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.11
Rot. Bonds4

About 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile

4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 78965596) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
PubChem CID78965596
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C12H11N5O2/c1-8-14-6-10(16-8)7-15-11-3-2-9(5-13)4-12(11)17(18)19/h2-4,6,15H,7H2,1H3,(H,14,16)
InChIKeyYVTXFMQIRNRUJC-UHFFFAOYSA-N
XLogP2.11
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.11
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

N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
CID 62744008
4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
CID 55114175
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile (CID 78965596) is 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile is Cc1ncc(CNc2ccc(C#N)cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is YVTXFMQIRNRUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-8-14-6-10(16-8)7-15-11-3-2-9(5-13)4-12(11)17(18)19/h2-4,6,15H,7H2,1H3,(H,14,16).
What are the key properties of 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile?
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile has a molecular weight of 257.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 78965596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).