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

C20H13N3O3 — CID 155545055

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C20H13N3O3/c24-23(25)17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)26-20/h1-13H/b21-13+
InChIKeyMSCOXDARKZPECJ-FYJGNVAPSA-N
MW343.34 g/mol
LogP5.15
Rot. Bonds4

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

N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine (PubChem CID 155545055) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
PubChem CID155545055
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C20H13N3O3/c24-23(25)17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)26-20/h1-13H/b21-13+
InChIKeyMSCOXDARKZPECJ-FYJGNVAPSA-N
XLogP5.15
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.34
LogP ≤ 55.15
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'}

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Related Compounds

N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
2-[4-[(4-nitrophenyl)methylideneamino]phenyl]chromen-4-one
CID 10044638
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
CID 2833290
1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
CID 5049071
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 102500858
1-(4-fluorophenyl)-N-[4-(4-nitrophenyl)phenyl]methanimine
CID 21177104
1-(4-nitrophenyl)-N-[4-(2-phenylpyrimidin-5-yl)phenyl]methanimine
CID 1377873
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol
CID 171978854
1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
CID 3538570
2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
CID 135035772

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine (CID 155545055) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is MSCOXDARKZPECJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-23(25)17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)26-20/h1-13H/b21-13+.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 343.34 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 155545055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).