ethyl 3-(4-chlorophenyl)-4-nitrobutanoate

C12H14ClNO4 — CID 11097654

IUPACethyl 3-(4-chlorophenyl)-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4/c1-2-18-12(15)7-10(8-14(16)17)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3
InChIKeyVVNVYOIBTGGMRV-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.65
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-4-nitrobutanoate

ethyl 3-(4-chlorophenyl)-4-nitrobutanoate (PubChem CID 11097654) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-nitrobutanoate
PubChem CID11097654
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl 3-(4-chlorophenyl)-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4/c1-2-18-12(15)7-10(8-14(16)17)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3
InChIKeyVVNVYOIBTGGMRV-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-nitrobutanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-nitrobutanoate (CID 11097654) is ethyl 3-(4-chlorophenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-nitrobutanoate is CCOC(=O)CC(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-nitrobutanoate?
The InChIKey is VVNVYOIBTGGMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-18-12(15)7-10(8-14(16)17)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-nitrobutanoate?
ethyl 3-(4-chlorophenyl)-4-nitrobutanoate has a molecular weight of 271.70 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-nitrobutanoate is sourced from PubChem (CID 11097654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).