(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone

C19H17N3O5 — CID 19000154

IUPAC(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone
SMILESCOc1cc(C(=O)c2nccn2Cc2ccccc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C19H17N3O5/c1-26-16-11-14(10-15(22(24)25)18(16)27-2)17(23)19-20-8-9-21(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyNQRSSBQISFJNKO-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.09
Rot. Bonds7

About (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone

(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone (PubChem CID 19000154) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone
PubChem CID19000154
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone
SMILESCOc1cc(C(=O)c2nccn2Cc2ccccc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C19H17N3O5/c1-26-16-11-14(10-15(22(24)25)18(16)27-2)17(23)19-20-8-9-21(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyNQRSSBQISFJNKO-UHFFFAOYSA-N
XLogP3.09
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
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'}

Analyze (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-benzylimidazol-2-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 58962556
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
1-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301641
(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 60523505
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone?
The IUPAC name of (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone (CID 19000154) is (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone.
What is the SMILES notation for (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone?
The canonical SMILES for (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone is COc1cc(C(=O)c2nccn2Cc2ccccc2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone?
The InChIKey is NQRSSBQISFJNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-26-16-11-14(10-15(22(24)25)18(16)27-2)17(23)19-20-8-9-21(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone?
(1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone has a molecular weight of 367.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-2-yl)-(3,4-dimethoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 19000154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).