methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate

C10H10ClNO4 — CID 171030192

IUPACmethyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H10ClNO4/c1-6-7(5-9(13)16-2)3-4-8(11)10(6)12(14)15/h3-4H,5H2,1-2H3
InChIKeyKSMFQCVXLAONON-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate

methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate (PubChem CID 171030192) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
PubChem CID171030192
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namemethyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H10ClNO4/c1-6-7(5-9(13)16-2)3-4-8(11)10(6)12(14)15/h3-4H,5H2,1-2H3
InChIKeyKSMFQCVXLAONON-UHFFFAOYSA-N
XLogP2.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.27
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

2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate
CID 87452513
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate (CID 171030192) is methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate is COC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate?
The InChIKey is KSMFQCVXLAONON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-6-7(5-9(13)16-2)3-4-8(11)10(6)12(14)15/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate?
methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate has a molecular weight of 243.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate is sourced from PubChem (CID 171030192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).