5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile

C12H11N5O2 — CID 115500327

IUPAC5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
SMILESCn1ccnc1CNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H11N5O2/c1-16-5-4-14-12(16)8-15-10-2-3-11(17(18)19)9(6-10)7-13/h2-6,15H,8H2,1H3
InChIKeyLZWJAKBBNPANNY-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.81
Rot. Bonds4

About 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile

5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile (PubChem CID 115500327) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
PubChem CID115500327
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
SMILESCn1ccnc1CNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H11N5O2/c1-16-5-4-14-12(16)8-15-10-2-3-11(17(18)19)9(6-10)7-13/h2-6,15H,8H2,1H3
InChIKeyLZWJAKBBNPANNY-UHFFFAOYSA-N
XLogP1.81
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.81
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

5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
CID 83006147
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
CID 55058112
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
6-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81138648
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
4-[(1-propylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788244
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile (CID 115500327) is 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile is Cn1ccnc1CNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile?
The InChIKey is LZWJAKBBNPANNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-16-5-4-14-12(16)8-15-10-2-3-11(17(18)19)9(6-10)7-13/h2-6,15H,8H2,1H3.
What are the key properties of 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile?
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile has a molecular weight of 257.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).