4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one

C17H13N3O4 — CID 171984265

IUPAC4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C/c1c(-c2ccccc2)[nH]oc1=O
InChIInChI=1S/C17H13N3O4/c1-11-9-13(20(22)23)7-8-15(11)18-10-14-16(19-24-17(14)21)12-5-3-2-4-6-12/h2-10,19H,1H3/b18-10+
InChIKeyDZZUXKJESBLMEB-VCHYOVAHSA-N
MW323.31 g/mol
LogP3.60
Rot. Bonds4

About 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one

4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one (PubChem CID 171984265) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one
PubChem CID171984265
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C/c1c(-c2ccccc2)[nH]oc1=O
InChIInChI=1S/C17H13N3O4/c1-11-9-13(20(22)23)7-8-15(11)18-10-14-16(19-24-17(14)21)12-5-3-2-4-6-12/h2-10,19H,1H3/b18-10+
InChIKeyDZZUXKJESBLMEB-VCHYOVAHSA-N
XLogP3.60
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one 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-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
1-(2,3-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 4266923
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242
1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
N-(2-methyl-4-nitrophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 3261031
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
2-(2-methyl-4-nitrophenyl)-3,4-diphenyl-1,2-oxazol-5-one
CID 71429390
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668900

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one (CID 171984265) is 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one is Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(-c2ccccc2)[nH]oc1=O.
What is the InChIKey of 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one?
The InChIKey is DZZUXKJESBLMEB-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-11-9-13(20(22)23)7-8-15(11)18-10-14-16(19-24-17(14)21)12-5-3-2-4-6-12/h2-10,19H,1H3/b18-10+.
What are the key properties of 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one?
4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one has a molecular weight of 323.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 171984265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).