methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate

C14H19ClN2O4 — CID 133350071

IUPACmethyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-13(2,12(18)21-5)14(3,4)16-11-7-6-9(17(19)20)8-10(11)15/h6-8,16H,1-5H3
InChIKeyOZTZRIOJHZPCHL-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.64
Rot. Bonds5

About methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate

methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate (PubChem CID 133350071) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
PubChem CID133350071
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namemethyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-13(2,12(18)21-5)14(3,4)16-11-7-6-9(17(19)20)8-10(11)15/h6-8,16H,1-5H3
InChIKeyOZTZRIOJHZPCHL-UHFFFAOYSA-N
XLogP3.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate 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

methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
methyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoate
CID 133350091
1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 20980486
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N,2-dichloro-4-nitroaniline
CID 57242965
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate?
The IUPAC name of methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate (CID 133350071) is methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate?
The canonical SMILES for methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate is COC(=O)C(C)(C)C(C)(C)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate?
The InChIKey is OZTZRIOJHZPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-13(2,12(18)21-5)14(3,4)16-11-7-6-9(17(19)20)8-10(11)15/h6-8,16H,1-5H3.
What are the key properties of methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate?
methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate has a molecular weight of 314.77 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate is sourced from PubChem (CID 133350071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).