butyl 2-(3-chloroanilino)-2-oxoacetate

C12H14ClNO3 — CID 6424255

IUPACbutyl 2-(3-chloroanilino)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-2-3-7-17-12(16)11(15)14-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,15)
InChIKeyMGESRFXFUTTWNS-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.62
Rot. Bonds4

About butyl 2-(3-chloroanilino)-2-oxoacetate

butyl 2-(3-chloroanilino)-2-oxoacetate (PubChem CID 6424255) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is butyl 2-(3-chloroanilino)-2-oxoacetate.

Molecular Properties

Compound Namebutyl 2-(3-chloroanilino)-2-oxoacetate
PubChem CID6424255
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namebutyl 2-(3-chloroanilino)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-2-3-7-17-12(16)11(15)14-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,15)
InChIKeyMGESRFXFUTTWNS-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze butyl 2-(3-chloroanilino)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate
CID 5380
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
octyl 2-(3-chloroanilino)acetate
CID 63541877
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 6423294
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
CID 71411690
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-chloroanilino)-2-oxoacetate?
The IUPAC name of butyl 2-(3-chloroanilino)-2-oxoacetate (CID 6424255) is butyl 2-(3-chloroanilino)-2-oxoacetate.
What is the SMILES notation for butyl 2-(3-chloroanilino)-2-oxoacetate?
The canonical SMILES for butyl 2-(3-chloroanilino)-2-oxoacetate is CCCCOC(=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of butyl 2-(3-chloroanilino)-2-oxoacetate?
The InChIKey is MGESRFXFUTTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-3-7-17-12(16)11(15)14-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,15).
What are the key properties of butyl 2-(3-chloroanilino)-2-oxoacetate?
butyl 2-(3-chloroanilino)-2-oxoacetate has a molecular weight of 255.70 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chloroanilino)-2-oxoacetate is sourced from PubChem (CID 6424255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).