2-methyl-4-nitrobenzoate

C8H6NO4- — CID 6995512

IUPAC2-methyl-4-nitrobenzoate
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)[O-]
InChIInChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)/p-1
InChIKeyXXXOBNJIIZQSPT-UHFFFAOYSA-M
MW180.14 g/mol
LogP0.27
Rot. Bonds2

About 2-methyl-4-nitrobenzoate

2-methyl-4-nitrobenzoate (PubChem CID 6995512) has the molecular formula C8H6NO4- and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name2-methyl-4-nitrobenzoate
PubChem CID6995512
Molecular FormulaC8H6NO4-
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name2-methyl-4-nitrobenzoate
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)[O-]
InChIInChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)/p-1
InChIKeyXXXOBNJIIZQSPT-UHFFFAOYSA-M
XLogP0.27
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 50.27
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

4-Nitrobenzoic Acid
CID 6108
3-Nitrobenzoic acid
CID 8497
Methyl 4-nitrobenzoate
CID 12083
3-Nitrophenylacetic acid
CID 15876
3,4-Dinitrobenzoic acid
CID 10709
2-Methyl-3-nitrobenzoic acid
CID 16096
3-Methyl-4-nitrobenzoic acid
CID 18370
4-Nitrophthalic acid anhydride
CID 230976
Ethyl 4-nitrobenzoate
CID 7457
1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester
CID 69119
1,2-Benzenedicarboxylic acid, 4-nitro-
CID 69121
3-Nitrobenzoic acid, sodium salt
CID 70014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitrobenzoate?
The IUPAC name of 2-methyl-4-nitrobenzoate (CID 6995512) is 2-methyl-4-nitrobenzoate.
What is the SMILES notation for 2-methyl-4-nitrobenzoate?
The canonical SMILES for 2-methyl-4-nitrobenzoate is Cc1cc([N+](=O)[O-])ccc1C(=O)[O-].
What is the InChIKey of 2-methyl-4-nitrobenzoate?
The InChIKey is XXXOBNJIIZQSPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)/p-1.
What are the key properties of 2-methyl-4-nitrobenzoate?
2-methyl-4-nitrobenzoate has a molecular weight of 180.14 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitrobenzoate is sourced from PubChem (CID 6995512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).