methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate

C10H7ClN2O4 — CID 171029956

IUPACmethyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(Cl)cc1C#N
InChIInChI=1S/C10H7ClN2O4/c1-17-10(14)4-6-3-9(13(15)16)8(11)2-7(6)5-12/h2-3H,4H2,1H3
InChIKeyURESKJCGKFXVOV-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate

methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate (PubChem CID 171029956) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
PubChem CID171029956
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Namemethyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(Cl)cc1C#N
InChIInChI=1S/C10H7ClN2O4/c1-17-10(14)4-6-3-9(13(15)16)8(11)2-7(6)5-12/h2-3H,4H2,1H3
InChIKeyURESKJCGKFXVOV-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

methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate (CID 171029956) is methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])c(Cl)cc1C#N.
What is the InChIKey of methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate?
The InChIKey is URESKJCGKFXVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c1-17-10(14)4-6-3-9(13(15)16)8(11)2-7(6)5-12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate?
methyl 2-(4-chloro-2-cyano-5-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-(4-chloro-2-cyano-5-nitrophenyl)acetate is sourced from PubChem (CID 171029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).