methyl 3,5-dimethyl-4-nitrobenzoate

C10H11NO4 — CID 22998442

IUPACmethyl 3,5-dimethyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H11NO4/c1-6-4-8(10(12)15-3)5-7(2)9(6)11(13)14/h4-5H,1-3H3
InChIKeyIQUHJQRBKOPNQC-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.00
Rot. Bonds2

About methyl 3,5-dimethyl-4-nitrobenzoate

methyl 3,5-dimethyl-4-nitrobenzoate (PubChem CID 22998442) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-nitrobenzoate
PubChem CID22998442
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 3,5-dimethyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H11NO4/c1-6-4-8(10(12)15-3)5-7(2)9(6)11(13)14/h4-5H,1-3H3
InChIKeyIQUHJQRBKOPNQC-UHFFFAOYSA-N
XLogP2.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.00
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 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181
methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
CID 176811765
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
methyl 5-nitro-1H-pyrrole-3-carboxylate
CID 44784920
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
CID 23740155
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
CID 68686344
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-nitrobenzoate?
The IUPAC name of methyl 3,5-dimethyl-4-nitrobenzoate (CID 22998442) is methyl 3,5-dimethyl-4-nitrobenzoate.
What is the SMILES notation for methyl 3,5-dimethyl-4-nitrobenzoate?
The canonical SMILES for methyl 3,5-dimethyl-4-nitrobenzoate is COC(=O)c1cc(C)c([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl 3,5-dimethyl-4-nitrobenzoate?
The InChIKey is IQUHJQRBKOPNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6-4-8(10(12)15-3)5-7(2)9(6)11(13)14/h4-5H,1-3H3.
What are the key properties of methyl 3,5-dimethyl-4-nitrobenzoate?
methyl 3,5-dimethyl-4-nitrobenzoate has a molecular weight of 209.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-nitrobenzoate is sourced from PubChem (CID 22998442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).