2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one

C17H11ClN2O6 — CID 135574151

IUPAC2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11ClN2O6/c1-25-14-8-9(7-13(15(14)21)20(23)24)6-11(18)16-19-12-5-3-2-4-10(12)17(22)26-16/h2-8,21H,1H3/b11-6-
InChIKeyILOPLAYTUWJHRH-WDZFZDKYSA-N
MW374.74 g/mol
LogP3.55
Rot. Bonds4

About 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one

2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one (PubChem CID 135574151) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
PubChem CID135574151
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11ClN2O6/c1-25-14-8-9(7-13(15(14)21)20(23)24)6-11(18)16-19-12-5-3-2-4-10(12)17(22)26-16/h2-8,21H,1H3/b11-6-
InChIKeyILOPLAYTUWJHRH-WDZFZDKYSA-N
XLogP3.55
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574152
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol
CID 135574217
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 9035122
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991472
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035263
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035275
2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9034901
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 47013723
2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
CID 9035164
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 9037027
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
(5R)-3-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 135673689

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one (CID 135574151) is 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one is COc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is ILOPLAYTUWJHRH-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c1-25-14-8-9(7-13(15(14)21)20(23)24)6-11(18)16-19-12-5-3-2-4-10(12)17(22)26-16/h2-8,21H,1H3/b11-6-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one?
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 374.74 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 135574151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).