ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate

C14H17Cl2NO4 — CID 58488976

IUPACethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO4/c1-4-21-13(18)14(2,3)8-7-9-11(17(19)20)6-5-10(15)12(9)16/h5-6H,4,7-8H2,1-3H3
InChIKeyNHTZFEPAELUNON-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.42
Rot. Bonds6

About ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate

ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate (PubChem CID 58488976) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
PubChem CID58488976
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Nameethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO4/c1-4-21-13(18)14(2,3)8-7-9-11(17(19)20)6-5-10(15)12(9)16/h5-6H,4,7-8H2,1-3H3
InChIKeyNHTZFEPAELUNON-UHFFFAOYSA-N
XLogP4.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.42
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'}

Analyze ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate (CID 58488976) is ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CCc1c([N+](=O)[O-])ccc(Cl)c1Cl.
What is the InChIKey of ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
The InChIKey is NHTZFEPAELUNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-4-21-13(18)14(2,3)8-7-9-11(17(19)20)6-5-10(15)12(9)16/h5-6H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate has a molecular weight of 334.20 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 58488976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).