4-methyl-2-nitro-3-propylbenzoic acid

C11H13NO4 — CID 142279411

IUPAC4-methyl-2-nitro-3-propylbenzoic acid
SMILESCCCc1c(C)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-4-8-7(2)5-6-9(11(13)14)10(8)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyIWYOQQALTLCKTA-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.55
Rot. Bonds4

About 4-methyl-2-nitro-3-propylbenzoic acid

4-methyl-2-nitro-3-propylbenzoic acid (PubChem CID 142279411) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-methyl-2-nitro-3-propylbenzoic acid.

Molecular Properties

Compound Name4-methyl-2-nitro-3-propylbenzoic acid
PubChem CID142279411
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-methyl-2-nitro-3-propylbenzoic acid
SMILESCCCc1c(C)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-4-8-7(2)5-6-9(11(13)14)10(8)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyIWYOQQALTLCKTA-UHFFFAOYSA-N
XLogP2.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-3-nitro-2-propylbenzoic acid
CID 70403385
3-ethenoxy-4-methyl-2-nitrobenzoic acid
CID 90081424
3-butyl-2-nitrobenzoic acid
CID 68623625
4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
CID 57062978
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
3-heptadecyl-4-methylphthalic acid
CID 69470656
4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide
CID 57373842
2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
CID 172685097
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-3-propylbenzoic acid?
The IUPAC name of 4-methyl-2-nitro-3-propylbenzoic acid (CID 142279411) is 4-methyl-2-nitro-3-propylbenzoic acid.
What is the SMILES notation for 4-methyl-2-nitro-3-propylbenzoic acid?
The canonical SMILES for 4-methyl-2-nitro-3-propylbenzoic acid is CCCc1c(C)ccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-nitro-3-propylbenzoic acid?
The InChIKey is IWYOQQALTLCKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-4-8-7(2)5-6-9(11(13)14)10(8)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-methyl-2-nitro-3-propylbenzoic acid?
4-methyl-2-nitro-3-propylbenzoic acid has a molecular weight of 223.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-3-propylbenzoic acid is sourced from PubChem (CID 142279411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).