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

C17H14N4O4 — CID 878541

IUPAC[5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O4/c1-25-14-7-5-12(6-8-14)20-10-19-17(18)15(20)16(22)11-3-2-4-13(9-11)21(23)24/h2-10H,18H2,1H3
InChIKeyCMNCXFJVZMACFP-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.60
Rot. Bonds5

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

[5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone (PubChem CID 878541) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
PubChem CID878541
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name[5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O4/c1-25-14-7-5-12(6-8-14)20-10-19-17(18)15(20)16(22)11-3-2-4-13(9-11)21(23)24/h2-10H,18H2,1H3
InChIKeyCMNCXFJVZMACFP-UHFFFAOYSA-N
XLogP2.60
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone (CID 878541) is [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone is COc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is CMNCXFJVZMACFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-14-7-5-12(6-8-14)20-10-19-17(18)15(20)16(22)11-3-2-4-13(9-11)21(23)24/h2-10H,18H2,1H3.
What are the key properties of [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone?
[5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 338.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methoxyphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 878541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).