methyl 3-chloro-5-methyl-2-nitrobenzoate

C9H8ClNO4 — CID 134646508

IUPACmethyl 3-chloro-5-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-5-3-6(9(12)15-2)8(11(13)14)7(10)4-5/h3-4H,1-2H3
InChIKeyRBFJPPNLBUWOFV-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.34
Rot. Bonds2

About methyl 3-chloro-5-methyl-2-nitrobenzoate

methyl 3-chloro-5-methyl-2-nitrobenzoate (PubChem CID 134646508) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is methyl 3-chloro-5-methyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-methyl-2-nitrobenzoate
PubChem CID134646508
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Namemethyl 3-chloro-5-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-5-3-6(9(12)15-2)8(11(13)14)7(10)4-5/h3-4H,1-2H3
InChIKeyRBFJPPNLBUWOFV-UHFFFAOYSA-N
XLogP2.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.34
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

methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate
CID 18946766
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964
methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
CID 15125648
methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
CID 66738652

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-methyl-2-nitrobenzoate?
The IUPAC name of methyl 3-chloro-5-methyl-2-nitrobenzoate (CID 134646508) is methyl 3-chloro-5-methyl-2-nitrobenzoate.
What is the SMILES notation for methyl 3-chloro-5-methyl-2-nitrobenzoate?
The canonical SMILES for methyl 3-chloro-5-methyl-2-nitrobenzoate is COC(=O)c1cc(C)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-chloro-5-methyl-2-nitrobenzoate?
The InChIKey is RBFJPPNLBUWOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-5-3-6(9(12)15-2)8(11(13)14)7(10)4-5/h3-4H,1-2H3.
What are the key properties of methyl 3-chloro-5-methyl-2-nitrobenzoate?
methyl 3-chloro-5-methyl-2-nitrobenzoate has a molecular weight of 229.62 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-methyl-2-nitrobenzoate is sourced from PubChem (CID 134646508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).