2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate

C16H8BrN2O5- — CID 7448454

IUPAC2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate
SMILESO=C1ON=C(c2ccccc2Br)/C1=C/c1cccc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H9BrN2O5/c17-12-6-2-1-5-10(12)14-11(16(21)24-18-14)8-9-4-3-7-13(15(9)20)19(22)23/h1-8,20H/p-1/b11-8-
InChIKeyICIXPUZIZUSIAU-FLIBITNWSA-M
MW388.15 g/mol
LogP2.78
Rot. Bonds3

About 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate

2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate (PubChem CID 7448454) has the molecular formula C16H8BrN2O5- and a molecular weight of 388.15 g/mol. Its IUPAC name is 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate
PubChem CID7448454
Molecular FormulaC16H8BrN2O5-
Molecular Weight388.15 g/mol
Exact Mass386.96
IUPAC Name2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate
SMILESO=C1ON=C(c2ccccc2Br)/C1=C/c1cccc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H9BrN2O5/c17-12-6-2-1-5-10(12)14-11(16(21)24-18-14)8-9-4-3-7-13(15(9)20)19(22)23/h1-8,20H/p-1/b11-8-
InChIKeyICIXPUZIZUSIAU-FLIBITNWSA-M
XLogP2.78
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate 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-[(2-methoxyphenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
CID 3917810
2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate
CID 7065148
(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one
CID 135688964
2-formyl-6-nitrophenolate
CID 4158950
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
1-bromo-2-nitrobenzene
CID 158366116
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one
CID 671130

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate?
The IUPAC name of 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate (CID 7448454) is 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate is O=C1ON=C(c2ccccc2Br)/C1=C/c1cccc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate?
The InChIKey is ICIXPUZIZUSIAU-FLIBITNWSA-M. The full InChI is InChI=1S/C16H9BrN2O5/c17-12-6-2-1-5-10(12)14-11(16(21)24-18-14)8-9-4-3-7-13(15(9)20)19(22)23/h1-8,20H/p-1/b11-8-.
What are the key properties of 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate?
2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate has a molecular weight of 388.15 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 7448454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).