ethyl 4-chloro-3-methyl-5-nitrobenzoate

C10H10ClNO4 — CID 70402498

IUPACethyl 4-chloro-3-methyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO4/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)12(14)15/h4-5H,3H2,1-2H3
InChIKeyWBEMPQHLLYQBSX-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.73
Rot. Bonds3

About ethyl 4-chloro-3-methyl-5-nitrobenzoate

ethyl 4-chloro-3-methyl-5-nitrobenzoate (PubChem CID 70402498) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is ethyl 4-chloro-3-methyl-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-methyl-5-nitrobenzoate
PubChem CID70402498
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Nameethyl 4-chloro-3-methyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO4/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)12(14)15/h4-5H,3H2,1-2H3
InChIKeyWBEMPQHLLYQBSX-UHFFFAOYSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.73
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'}

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Related Compounds

ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
CID 155588880
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181
ethyl 3,4,5-trichlorobenzoate
CID 14692896

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-methyl-5-nitrobenzoate?
The IUPAC name of ethyl 4-chloro-3-methyl-5-nitrobenzoate (CID 70402498) is ethyl 4-chloro-3-methyl-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-chloro-3-methyl-5-nitrobenzoate?
The canonical SMILES for ethyl 4-chloro-3-methyl-5-nitrobenzoate is CCOC(=O)c1cc(C)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-chloro-3-methyl-5-nitrobenzoate?
The InChIKey is WBEMPQHLLYQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)12(14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-3-methyl-5-nitrobenzoate?
ethyl 4-chloro-3-methyl-5-nitrobenzoate has a molecular weight of 243.65 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-methyl-5-nitrobenzoate is sourced from PubChem (CID 70402498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).