3-methyl-5-nitrophthalic acid

C9H7NO6 — CID 18429286

IUPAC3-methyl-5-nitrophthalic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H7NO6/c1-4-2-5(10(15)16)3-6(8(11)12)7(4)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyPBVGJQWVBNBUHX-UHFFFAOYSA-N
MW225.16 g/mol
LogP1.30
Rot. Bonds3

About 3-methyl-5-nitrophthalic acid

3-methyl-5-nitrophthalic acid (PubChem CID 18429286) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 3-methyl-5-nitrophthalic acid.

Molecular Properties

Compound Name3-methyl-5-nitrophthalic acid
PubChem CID18429286
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name3-methyl-5-nitrophthalic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H7NO6/c1-4-2-5(10(15)16)3-6(8(11)12)7(4)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyPBVGJQWVBNBUHX-UHFFFAOYSA-N
XLogP1.30
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.30
H-Bond Donors ≤ 52
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

2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
2,4,6-trinitrobenzoic acid
CID 8518
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
(2-methyl-4,6-dinitrobenzoyl)carbamic acid
CID 88762705
azane;2,4,6-trinitrobenzoic acid
CID 173315139

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitrophthalic acid?
The IUPAC name of 3-methyl-5-nitrophthalic acid (CID 18429286) is 3-methyl-5-nitrophthalic acid.
What is the SMILES notation for 3-methyl-5-nitrophthalic acid?
The canonical SMILES for 3-methyl-5-nitrophthalic acid is Cc1cc([N+](=O)[O-])cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-methyl-5-nitrophthalic acid?
The InChIKey is PBVGJQWVBNBUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c1-4-2-5(10(15)16)3-6(8(11)12)7(4)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-5-nitrophthalic acid?
3-methyl-5-nitrophthalic acid has a molecular weight of 225.16 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitrophthalic acid is sourced from PubChem (CID 18429286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).