4-but-3-enyl-2-nitrobenzoic acid

C11H11NO4 — CID 174589047

IUPAC4-but-3-enyl-2-nitrobenzoic acid
SMILESC=CCCc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h2,5-7H,1,3-4H2,(H,13,14)
InChIKeyLQHUJSSZOXHVLW-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.41
Rot. Bonds5

About 4-but-3-enyl-2-nitrobenzoic acid

4-but-3-enyl-2-nitrobenzoic acid (PubChem CID 174589047) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-but-3-enyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-but-3-enyl-2-nitrobenzoic acid
PubChem CID174589047
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-but-3-enyl-2-nitrobenzoic acid
SMILESC=CCCc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h2,5-7H,1,3-4H2,(H,13,14)
InChIKeyLQHUJSSZOXHVLW-UHFFFAOYSA-N
XLogP2.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-nitro-4-(4-phenylbut-1-enyl)benzoic acid
CID 67344513
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-carboxy-3-nitrophenolate
CID 54708016
1-but-3-enyl-4-nitrobenzene
CID 18993436
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid
CID 91253395
4-but-3-enyl-2-fluorobenzoyl chloride
CID 45081978
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-nitrobenzoic acid?
The IUPAC name of 4-but-3-enyl-2-nitrobenzoic acid (CID 174589047) is 4-but-3-enyl-2-nitrobenzoic acid.
What is the SMILES notation for 4-but-3-enyl-2-nitrobenzoic acid?
The canonical SMILES for 4-but-3-enyl-2-nitrobenzoic acid is C=CCCc1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-but-3-enyl-2-nitrobenzoic acid?
The InChIKey is LQHUJSSZOXHVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h2,5-7H,1,3-4H2,(H,13,14).
What are the key properties of 4-but-3-enyl-2-nitrobenzoic acid?
4-but-3-enyl-2-nitrobenzoic acid has a molecular weight of 221.21 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-nitrobenzoic acid is sourced from PubChem (CID 174589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).