2-(2-nitroprop-1-enyl)benzoic acid

C10H9NO4 — CID 54098405

IUPAC2-(2-nitroprop-1-enyl)benzoic acid
SMILESCC(=Cc1ccccc1C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7(11(14)15)6-8-4-2-3-5-9(8)10(12)13/h2-6H,1H3,(H,12,13)
InChIKeyMYUHRRWIBPLTDJ-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.02
Rot. Bonds3

About 2-(2-nitroprop-1-enyl)benzoic acid

2-(2-nitroprop-1-enyl)benzoic acid (PubChem CID 54098405) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(2-nitroprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-(2-nitroprop-1-enyl)benzoic acid
PubChem CID54098405
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-(2-nitroprop-1-enyl)benzoic acid
SMILESCC(=Cc1ccccc1C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7(11(14)15)6-8-4-2-3-5-9(8)10(12)13/h2-6H,1H3,(H,12,13)
InChIKeyMYUHRRWIBPLTDJ-UHFFFAOYSA-N
XLogP2.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.02
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-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
CID 23456599
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
2-nitroprop-1-enylbenzene
CID 12807
N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
CID 74032497
1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane
CID 161362156
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 134610819
1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
CID 5286025
2-formylbenzoic acid;methoxymethane
CID 90858085
benzene;2-nitrobenzoic acid
CID 19891435
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroprop-1-enyl)benzoic acid?
The IUPAC name of 2-(2-nitroprop-1-enyl)benzoic acid (CID 54098405) is 2-(2-nitroprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-(2-nitroprop-1-enyl)benzoic acid?
The canonical SMILES for 2-(2-nitroprop-1-enyl)benzoic acid is CC(=Cc1ccccc1C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroprop-1-enyl)benzoic acid?
The InChIKey is MYUHRRWIBPLTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(11(14)15)6-8-4-2-3-5-9(8)10(12)13/h2-6H,1H3,(H,12,13).
What are the key properties of 2-(2-nitroprop-1-enyl)benzoic acid?
2-(2-nitroprop-1-enyl)benzoic acid has a molecular weight of 207.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroprop-1-enyl)benzoic acid is sourced from PubChem (CID 54098405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).