N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine

C21H15N3O3 — CID 1040043

IUPACN-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
SMILESCc1cccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])cc4)ccc3o2)c1
InChIInChI=1S/C21H15N3O3/c1-14-3-2-4-16(11-14)21-23-19-12-17(7-10-20(19)27-21)22-13-15-5-8-18(9-6-15)24(25)26/h2-13H,1H3/b22-13+
InChIKeySKOFHVKNKKBJDN-LPYMAVHISA-N
MW357.37 g/mol
LogP5.46
Rot. Bonds4

About N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine

N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine (PubChem CID 1040043) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
PubChem CID1040043
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC NameN-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
SMILESCc1cccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])cc4)ccc3o2)c1
InChIInChI=1S/C21H15N3O3/c1-14-3-2-4-16(11-14)21-23-19-12-17(7-10-20(19)27-21)22-13-15-5-8-18(9-6-15)24(25)26/h2-13H,1H3/b22-13+
InChIKeySKOFHVKNKKBJDN-LPYMAVHISA-N
XLogP5.46
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 55.46
H-Bond Donors ≤ 50
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 N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine 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-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 3442925
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4183153
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
CID 5049071
N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine
CID 56693333
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 3568721
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
CID 2833290

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine (CID 1040043) is N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine is Cc1cccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])cc4)ccc3o2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine?
The InChIKey is SKOFHVKNKKBJDN-LPYMAVHISA-N. The full InChI is InChI=1S/C21H15N3O3/c1-14-3-2-4-16(11-14)21-23-19-12-17(7-10-20(19)27-21)22-13-15-5-8-18(9-6-15)24(25)26/h2-13H,1H3/b22-13+.
What are the key properties of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine?
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine has a molecular weight of 357.37 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 1040043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).