methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate

C15H12ClNO4 — CID 23397302

IUPACmethyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
SMILESCOC(=O)C(c1cccc(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-21-15(18)14(10-5-4-6-11(16)9-10)12-7-2-3-8-13(12)17(19)20/h2-9,14H,1H3
InChIKeyUQVSZTCIGJVQPM-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate

methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate (PubChem CID 23397302) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
PubChem CID23397302
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Namemethyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
SMILESCOC(=O)C(c1cccc(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-21-15(18)14(10-5-4-6-11(16)9-10)12-7-2-3-8-13(12)17(19)20/h2-9,14H,1H3
InChIKeyUQVSZTCIGJVQPM-UHFFFAOYSA-N
XLogP3.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
phenyl 2-(2-nitrophenyl)-2-phenylacetate
CID 23292464
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate
CID 166020773
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
(3R)-3-(3-chlorophenyl)-3-[(5-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 122148510
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
methyl 2-(tert-butylsulfonylamino)-2-(3-chlorophenyl)acetate
CID 71541213

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate (CID 23397302) is methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate is COC(=O)C(c1cccc(Cl)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate?
The InChIKey is UQVSZTCIGJVQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-21-15(18)14(10-5-4-6-11(16)9-10)12-7-2-3-8-13(12)17(19)20/h2-9,14H,1H3.
What are the key properties of methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate?
methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate has a molecular weight of 305.72 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate is sourced from PubChem (CID 23397302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).