(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate

C16H12ClNO4 — CID 129239263

IUPAC(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
SMILESO=NC(=O)C(C(=O)OCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H12ClNO4/c17-13-9-5-4-8-12(13)10-22-16(20)14(15(19)18-21)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyOTVGAEAVDUDDPY-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.46
Rot. Bonds5

About (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate

(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate (PubChem CID 129239263) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
PubChem CID129239263
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
SMILESO=NC(=O)C(C(=O)OCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H12ClNO4/c17-13-9-5-4-8-12(13)10-22-16(20)14(15(19)18-21)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyOTVGAEAVDUDDPY-UHFFFAOYSA-N
XLogP3.46
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
CID 129239471
(2-chlorophenyl)methyl (2S)-3-amino-2-hydroxypropanoate
CID 107837533
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129
(2-chlorophenyl)methyl (2S)-2-amino-4-hydroxybutanoate
CID 107825335
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
2-[(2-chlorophenyl)methoxy]-2-phenylacetohydrazide
CID 63588720
(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
(2-chlorophenyl)methyl 2-amino-2-cyclopropylacetate
CID 62697560
6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid
CID 57274050
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
2-[(2-chlorophenyl)methoxy]propanoic acid
CID 24699510

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
The IUPAC name of (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate (CID 129239263) is (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
The canonical SMILES for (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate is O=NC(=O)C(C(=O)OCc1ccccc1Cl)c1ccccc1.
What is the InChIKey of (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
The InChIKey is OTVGAEAVDUDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c17-13-9-5-4-8-12(13)10-22-16(20)14(15(19)18-21)11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate has a molecular weight of 317.73 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).