3-methylbutyl 3-nitrobenzoate

C12H15NO4 — CID 14027693

IUPAC3-methylbutyl 3-nitrobenzoate
SMILESCC(C)CCOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-9(2)6-7-17-12(14)10-4-3-5-11(8-10)13(15)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyRTGHHRJZDJJZHU-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.80
Rot. Bonds5

About 3-methylbutyl 3-nitrobenzoate

3-methylbutyl 3-nitrobenzoate (PubChem CID 14027693) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-methylbutyl 3-nitrobenzoate.

Molecular Properties

Compound Name3-methylbutyl 3-nitrobenzoate
PubChem CID14027693
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-methylbutyl 3-nitrobenzoate
SMILESCC(C)CCOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-9(2)6-7-17-12(14)10-4-3-5-11(8-10)13(15)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyRTGHHRJZDJJZHU-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.80
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 3-methylbutyl 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

bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
CID 44722546
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-nitrobenzoate?
The IUPAC name of 3-methylbutyl 3-nitrobenzoate (CID 14027693) is 3-methylbutyl 3-nitrobenzoate.
What is the SMILES notation for 3-methylbutyl 3-nitrobenzoate?
The canonical SMILES for 3-methylbutyl 3-nitrobenzoate is CC(C)CCOC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylbutyl 3-nitrobenzoate?
The InChIKey is RTGHHRJZDJJZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(2)6-7-17-12(14)10-4-3-5-11(8-10)13(15)16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-methylbutyl 3-nitrobenzoate?
3-methylbutyl 3-nitrobenzoate has a molecular weight of 237.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-nitrobenzoate is sourced from PubChem (CID 14027693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).