4-(5-nitropent-4-en-2-yl)benzoic acid

C12H13NO4 — CID 70206234

IUPAC4-(5-nitropent-4-en-2-yl)benzoic acid
SMILESCC(CC=C[N+](=O)[O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-9(3-2-8-13(16)17)10-4-6-11(7-5-10)12(14)15/h2,4-9H,3H2,1H3,(H,14,15)
InChIKeyRYLDBPKNAMHNJJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.67
Rot. Bonds5

About 4-(5-nitropent-4-en-2-yl)benzoic acid

4-(5-nitropent-4-en-2-yl)benzoic acid (PubChem CID 70206234) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(5-nitropent-4-en-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-nitropent-4-en-2-yl)benzoic acid
PubChem CID70206234
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(5-nitropent-4-en-2-yl)benzoic acid
SMILESCC(CC=C[N+](=O)[O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-9(3-2-8-13(16)17)10-4-6-11(7-5-10)12(14)15/h2,4-9H,3H2,1H3,(H,14,15)
InChIKeyRYLDBPKNAMHNJJ-UHFFFAOYSA-N
XLogP2.67
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.67
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-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
CID 125468772
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907
5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide
CID 150298128
4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
CID 162933956
1-hept-4-en-2-yl-4-nitrobenzene
CID 143531546
4-(1-nitroethylsulfonyl)benzoic acid
CID 174728476
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitropent-4-en-2-yl)benzoic acid?
The IUPAC name of 4-(5-nitropent-4-en-2-yl)benzoic acid (CID 70206234) is 4-(5-nitropent-4-en-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-nitropent-4-en-2-yl)benzoic acid?
The canonical SMILES for 4-(5-nitropent-4-en-2-yl)benzoic acid is CC(CC=C[N+](=O)[O-])c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-nitropent-4-en-2-yl)benzoic acid?
The InChIKey is RYLDBPKNAMHNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(3-2-8-13(16)17)10-4-6-11(7-5-10)12(14)15/h2,4-9H,3H2,1H3,(H,14,15).
What are the key properties of 4-(5-nitropent-4-en-2-yl)benzoic acid?
4-(5-nitropent-4-en-2-yl)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitropent-4-en-2-yl)benzoic acid is sourced from PubChem (CID 70206234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).