2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile

C12H11N5O2 — CID 66116638

IUPAC2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
SMILESCn1cncc1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H11N5O2/c1-16-8-14-6-11(16)7-15-12-3-2-10(17(18)19)4-9(12)5-13/h2-4,6,8,15H,7H2,1H3
InChIKeyNIPVYQJPVKHCRN-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.81
Rot. Bonds4

About 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile

2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile (PubChem CID 66116638) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
PubChem CID66116638
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
SMILESCn1cncc1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H11N5O2/c1-16-8-14-6-11(16)7-15-12-3-2-10(17(18)19)4-9(12)5-13/h2-4,6,8,15H,7H2,1H3
InChIKeyNIPVYQJPVKHCRN-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

2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
CID 172762433
2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132333
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 63000950
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile (CID 66116638) is 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile is Cn1cncc1CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile?
The InChIKey is NIPVYQJPVKHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-16-8-14-6-11(16)7-15-12-3-2-10(17(18)19)4-9(12)5-13/h2-4,6,8,15H,7H2,1H3.
What are the key properties of 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile?
2-[(3-methylimidazol-4-yl)methylamino]-5-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 2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 66116638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).