ethyl 2-chloro-3-(3-nitrophenyl)propanoate

C11H12ClNO4 — CID 4162177

IUPACethyl 2-chloro-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO4/c1-2-17-11(14)10(12)7-8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7H2,1H3
InChIKeyDHYRPHZNIQKSLW-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-chloro-3-(3-nitrophenyl)propanoate

ethyl 2-chloro-3-(3-nitrophenyl)propanoate (PubChem CID 4162177) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is ethyl 2-chloro-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(3-nitrophenyl)propanoate
PubChem CID4162177
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nameethyl 2-chloro-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO4/c1-2-17-11(14)10(12)7-8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7H2,1H3
InChIKeyDHYRPHZNIQKSLW-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene
CID 63471502
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-chloro-3-(3-nitrophenyl)propanoate (CID 4162177) is ethyl 2-chloro-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-chloro-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-chloro-3-(3-nitrophenyl)propanoate is CCOC(=O)C(Cl)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-chloro-3-(3-nitrophenyl)propanoate?
The InChIKey is DHYRPHZNIQKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-17-11(14)10(12)7-8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-chloro-3-(3-nitrophenyl)propanoate?
ethyl 2-chloro-3-(3-nitrophenyl)propanoate has a molecular weight of 257.67 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 4162177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).