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

C11H9ClN2O4 — CID 83197932

IUPACmethyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4/c1-18-11(15)9(12)5-8-3-2-7(6-13)4-10(8)14(16)17/h2-4,9H,5H2,1H3
InChIKeyNONZITIHEZRGOM-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.79
Rot. Bonds4

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

methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate (PubChem CID 83197932) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
PubChem CID83197932
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Namemethyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4/c1-18-11(15)9(12)5-8-3-2-7(6-13)4-10(8)14(16)17/h2-4,9H,5H2,1H3
InChIKeyNONZITIHEZRGOM-UHFFFAOYSA-N
XLogP1.79
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
CID 83193867
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate (CID 83197932) is methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate is COC(=O)C(Cl)Cc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate?
The InChIKey is NONZITIHEZRGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-18-11(15)9(12)5-8-3-2-7(6-13)4-10(8)14(16)17/h2-4,9H,5H2,1H3.
What are the key properties of methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate?
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate has a molecular weight of 268.66 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate is sourced from PubChem (CID 83197932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).