2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid

C11H9NO5 — CID 169459884

IUPAC2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
SMILESCc1c(C(=O)O)cc(C=CC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c1-7-9(11(14)15)5-8(3-2-4-13)6-10(7)12(16)17/h2-6H,1H3,(H,14,15)
InChIKeyPBKRLJYBIYYBRA-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.81
Rot. Bonds4

About 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid

2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid (PubChem CID 169459884) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
PubChem CID169459884
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
SMILESCc1c(C(=O)O)cc(C=CC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c1-7-9(11(14)15)5-8(3-2-4-13)6-10(7)12(16)17/h2-6H,1H3,(H,14,15)
InChIKeyPBKRLJYBIYYBRA-UHFFFAOYSA-N
XLogP1.81
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
CID 169459475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid (CID 169459884) is 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid is Cc1c(C(=O)O)cc(C=CC=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid?
The InChIKey is PBKRLJYBIYYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-7-9(11(14)15)5-8(3-2-4-13)6-10(7)12(16)17/h2-6H,1H3,(H,14,15).
What are the key properties of 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid?
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid has a molecular weight of 235.20 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 169459884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).