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

C10H7ClN2O4 — CID 171029950

IUPACmethyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(C#N)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O4/c1-17-8(14)4-6-2-3-7(5-12)9(11)10(6)13(15)16/h2-3H,4H2,1H3
InChIKeyGGNYXMZHHZHHIL-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.84
Rot. Bonds3

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

methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate (PubChem CID 171029950) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
PubChem CID171029950
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Namemethyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(C#N)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O4/c1-17-8(14)4-6-2-3-7(5-12)9(11)10(6)13(15)16/h2-3H,4H2,1H3
InChIKeyGGNYXMZHHZHHIL-UHFFFAOYSA-N
XLogP1.84
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.84
H-Bond Donors ≤ 50
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

2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
CID 171030192
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate (CID 171029950) is methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate is COC(=O)Cc1ccc(C#N)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate?
The InChIKey is GGNYXMZHHZHHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c1-17-8(14)4-6-2-3-7(5-12)9(11)10(6)13(15)16/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate?
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate has a molecular weight of 254.63 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate is sourced from PubChem (CID 171029950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).