(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate

C13H16ClNO5 — CID 102978971

IUPAC(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO5/c1-13(2,19-3)6-7-20-12(16)9-4-5-10(14)11(8-9)15(17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyNPULEMUXKDPZGS-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.22
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate

(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate (PubChem CID 102978971) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
PubChem CID102978971
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO5/c1-13(2,19-3)6-7-20-12(16)9-4-5-10(14)11(8-9)15(17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyNPULEMUXKDPZGS-UHFFFAOYSA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate 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

4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2650922
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate (CID 102978971) is (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate is COC(C)(C)CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate?
The InChIKey is NPULEMUXKDPZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-13(2,19-3)6-7-20-12(16)9-4-5-10(14)11(8-9)15(17)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate?
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate has a molecular weight of 301.73 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 102978971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).