(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate

C15H13ClN2O4 — CID 129239471

IUPAC(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
SMILESO=NC(=O)C(C(=O)OCC1=CC=C(Cl)NC1)c1ccccc1
InChIInChI=1S/C15H13ClN2O4/c16-12-7-6-10(8-17-12)9-22-15(20)13(14(19)18-21)11-4-2-1-3-5-11/h1-7,13,17H,8-9H2
InChIKeyQYYFPPSADLFARG-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.22
Rot. Bonds5

About (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate

(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate (PubChem CID 129239471) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
PubChem CID129239471
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
SMILESO=NC(=O)C(C(=O)OCC1=CC=C(Cl)NC1)c1ccccc1
InChIInChI=1S/C15H13ClN2O4/c16-12-7-6-10(8-17-12)9-22-15(20)13(14(19)18-21)11-4-2-1-3-5-11/h1-7,13,17H,8-9H2
InChIKeyQYYFPPSADLFARG-UHFFFAOYSA-N
XLogP2.22
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
CID 129239263
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
3-(cyclopropylmethoxy)-3-oxo-2-phenylpropanoic acid
CID 129239144
dihexyl 2-phenylpropanedioate
CID 19931020
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
The IUPAC name of (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate (CID 129239471) is (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
The canonical SMILES for (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate is O=NC(=O)C(C(=O)OCC1=CC=C(Cl)NC1)c1ccccc1.
What is the InChIKey of (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
The InChIKey is QYYFPPSADLFARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-12-7-6-10(8-17-12)9-22-15(20)13(14(19)18-21)11-4-2-1-3-5-11/h1-7,13,17H,8-9H2.
What are the key properties of (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate?
(6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate has a molecular weight of 320.73 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,2-dihydropyridin-3-yl)methyl 3-nitroso-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).