6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one

C16H9ClN2O5 — CID 135543161

IUPAC6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9ClN2O5/c17-10-3-6-15-12(7-10)18-13(16(21)24-15)8-14(20)9-1-4-11(5-2-9)19(22)23/h1-8,20H/b14-8-
InChIKeyRRRZJMONBHZEAG-ZSOIEALJSA-N
MW344.71 g/mol
LogP3.81
Rot. Bonds3

About 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one

6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 135543161) has the molecular formula C16H9ClN2O5 and a molecular weight of 344.71 g/mol. Its IUPAC name is 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID135543161
Molecular FormulaC16H9ClN2O5
Molecular Weight344.71 g/mol
Exact Mass344.02
IUPAC Name6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9ClN2O5/c17-10-3-6-15-12(7-10)18-13(16(21)24-15)8-14(20)9-1-4-11(5-2-9)19(22)23/h1-8,20H/b14-8-
InChIKeyRRRZJMONBHZEAG-ZSOIEALJSA-N
XLogP3.81
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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

6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135451186
3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one
CID 135432680
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3911721
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
(E)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135403093
(Z)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135481380
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 3669235
3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
CID 135478018
6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one
CID 3937790
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1-phenylquinoxalin-2-one
CID 135440789

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one (CID 135543161) is 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one is O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is RRRZJMONBHZEAG-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H9ClN2O5/c17-10-3-6-15-12(7-10)18-13(16(21)24-15)8-14(20)9-1-4-11(5-2-9)19(22)23/h1-8,20H/b14-8-.
What are the key properties of 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one?
6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 344.71 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135543161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).