2-methylpropyl 4-chloro-3,5-dinitrobenzoate

C11H11ClN2O6 — CID 3479605

IUPAC2-methylpropyl 4-chloro-3,5-dinitrobenzoate
SMILESCC(C)COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3
InChIKeyMHWMKXCBVGGVSX-UHFFFAOYSA-N
MW302.67 g/mol
LogP2.97
Rot. Bonds5

About 2-methylpropyl 4-chloro-3,5-dinitrobenzoate

2-methylpropyl 4-chloro-3,5-dinitrobenzoate (PubChem CID 3479605) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is 2-methylpropyl 4-chloro-3,5-dinitrobenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-chloro-3,5-dinitrobenzoate
PubChem CID3479605
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Name2-methylpropyl 4-chloro-3,5-dinitrobenzoate
SMILESCC(C)COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3
InChIKeyMHWMKXCBVGGVSX-UHFFFAOYSA-N
XLogP2.97
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
CID 65382478
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
CID 156881818
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
CID 155588880
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-chloro-3,5-dinitrobenzoate?
The IUPAC name of 2-methylpropyl 4-chloro-3,5-dinitrobenzoate (CID 3479605) is 2-methylpropyl 4-chloro-3,5-dinitrobenzoate.
What is the SMILES notation for 2-methylpropyl 4-chloro-3,5-dinitrobenzoate?
The canonical SMILES for 2-methylpropyl 4-chloro-3,5-dinitrobenzoate is CC(C)COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methylpropyl 4-chloro-3,5-dinitrobenzoate?
The InChIKey is MHWMKXCBVGGVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-methylpropyl 4-chloro-3,5-dinitrobenzoate?
2-methylpropyl 4-chloro-3,5-dinitrobenzoate has a molecular weight of 302.67 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-chloro-3,5-dinitrobenzoate is sourced from PubChem (CID 3479605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).