[5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone

C17H14N4O3 — CID 867649

IUPAC[5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O3/c1-11-5-7-13(8-6-11)20-10-19-17(18)15(20)16(22)12-3-2-4-14(9-12)21(23)24/h2-10H,18H2,1H3
InChIKeyUIDNEMCOGYVSPM-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.90
Rot. Bonds4

About [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone

[5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone (PubChem CID 867649) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
PubChem CID867649
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name[5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O3/c1-11-5-7-13(8-6-11)20-10-19-17(18)15(20)16(22)12-3-2-4-14(9-12)21(23)24/h2-10H,18H2,1H3
InChIKeyUIDNEMCOGYVSPM-UHFFFAOYSA-N
XLogP2.90
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone (CID 867649) is [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone is Cc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is UIDNEMCOGYVSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-5-7-13(8-6-11)20-10-19-17(18)15(20)16(22)12-3-2-4-14(9-12)21(23)24/h2-10H,18H2,1H3.
What are the key properties of [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
[5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 322.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 867649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).