1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one

C14H13ClN2O4 — CID 97067489

IUPAC1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(C[C@H](O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4/c1-9-5-14(19)16(7-12(9)17(20)21)8-13(18)10-3-2-4-11(15)6-10/h2-7,13,18H,8H2,1H3/t13-/m0/s1
InChIKeyZZYZUJVOYYIOGF-ZDUSSCGKSA-N
MW308.72 g/mol
LogP2.45
Rot. Bonds4

About 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one

1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 97067489) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
PubChem CID97067489
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(C[C@H](O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4/c1-9-5-14(19)16(7-12(9)17(20)21)8-13(18)10-3-2-4-11(15)6-10/h2-7,13,18H,8H2,1H3/t13-/m0/s1
InChIKeyZZYZUJVOYYIOGF-ZDUSSCGKSA-N
XLogP2.45
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 97327173
1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969239
(1R)-1-(3-chlorophenyl)-2-[1-(4-nitrophenyl)ethylamino]ethanol
CID 175021813
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine
CID 43825198
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
2-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 111476721
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one (CID 97067489) is 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(C[C@H](O)c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is ZZYZUJVOYYIOGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-9-5-14(19)16(7-12(9)17(20)21)8-13(18)10-3-2-4-11(15)6-10/h2-7,13,18H,8H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one?
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 308.72 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 97067489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).