(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone

C17H14ClN3O3 — CID 3423787

IUPAC(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN=C1Cc1ccccc1
InChIInChI=1S/C17H14ClN3O3/c18-14-7-6-13(11-15(14)21(23)24)17(22)20-9-8-19-16(20)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2
InChIKeyXHIBWSXNUPUDGS-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.35
Rot. Bonds4

About (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone

(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone (PubChem CID 3423787) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
PubChem CID3423787
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN=C1Cc1ccccc1
InChIInChI=1S/C17H14ClN3O3/c18-14-7-6-13(11-15(14)21(23)24)17(22)20-9-8-19-16(20)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2
InChIKeyXHIBWSXNUPUDGS-UHFFFAOYSA-N
XLogP3.35
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-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

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 41245481
(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 4749460
[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 4199244
(4-methyl-3-nitrophenyl)-(2-naphthalen-1-yl-4,5-dihydroimidazol-1-yl)methanone
CID 3294087
[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446687
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(4-chloro-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245771
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone (CID 3423787) is (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN=C1Cc1ccccc1.
What is the InChIKey of (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is XHIBWSXNUPUDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-14-7-6-13(11-15(14)21(23)24)17(22)20-9-8-19-16(20)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2.
What are the key properties of (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone?
(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 343.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 3423787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).