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

C21H14BrN3O3 — CID 4180598

IUPAC1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2oc(-c3cccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C21H14BrN3O3/c1-13-5-8-20-18(9-13)24-21(28-20)15-3-2-4-16(11-15)23-12-14-6-7-17(22)19(10-14)25(26)27/h2-12H,1H3/b23-12+
InChIKeyKUPMWNABOZZGDZ-FSJBWODESA-N
MW436.27 g/mol
LogP6.22
Rot. Bonds4

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

1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (PubChem CID 4180598) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
PubChem CID4180598
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2oc(-c3cccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C21H14BrN3O3/c1-13-5-8-20-18(9-13)24-21(28-20)15-3-2-4-16(11-15)23-12-14-6-7-17(22)19(10-14)25(26)27/h2-12H,1H3/b23-12+
InChIKeyKUPMWNABOZZGDZ-FSJBWODESA-N
XLogP6.22
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.27
LogP ≤ 56.22
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-[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
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525
1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
CID 3538570
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129387
2-bromo-6-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129386

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (CID 4180598) is 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is Cc1ccc2oc(-c3cccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c3)nc2c1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The InChIKey is KUPMWNABOZZGDZ-FSJBWODESA-N. The full InChI is InChI=1S/C21H14BrN3O3/c1-13-5-8-20-18(9-13)24-21(28-20)15-3-2-4-16(11-15)23-12-14-6-7-17(22)19(10-14)25(26)27/h2-12H,1H3/b23-12+.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine has a molecular weight of 436.27 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 4180598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).