3-nitro-4-prop-2-enylbenzoic acid

C10H9NO4 — CID 118878034

IUPAC3-nitro-4-prop-2-enylbenzoic acid
SMILESC=CCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-2-3-7-4-5-8(10(12)13)6-9(7)11(14)15/h2,4-6H,1,3H2,(H,12,13)
InChIKeyNMZKMQCLOGIJRB-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.02
Rot. Bonds4

About 3-nitro-4-prop-2-enylbenzoic acid

3-nitro-4-prop-2-enylbenzoic acid (PubChem CID 118878034) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-nitro-4-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-prop-2-enylbenzoic acid
PubChem CID118878034
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-nitro-4-prop-2-enylbenzoic acid
SMILESC=CCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-2-3-7-4-5-8(10(12)13)6-9(7)11(14)15/h2,4-6H,1,3H2,(H,12,13)
InChIKeyNMZKMQCLOGIJRB-UHFFFAOYSA-N
XLogP2.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': '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

4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
3-nitro-4-pentylbenzoic acid
CID 70306199
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
4-ethoxy-2-nitro-1-prop-2-enylbenzene
CID 155580614
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-prop-2-enylbenzoic acid?
The IUPAC name of 3-nitro-4-prop-2-enylbenzoic acid (CID 118878034) is 3-nitro-4-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-nitro-4-prop-2-enylbenzoic acid?
The canonical SMILES for 3-nitro-4-prop-2-enylbenzoic acid is C=CCc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-prop-2-enylbenzoic acid?
The InChIKey is NMZKMQCLOGIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-2-3-7-4-5-8(10(12)13)6-9(7)11(14)15/h2,4-6H,1,3H2,(H,12,13).
What are the key properties of 3-nitro-4-prop-2-enylbenzoic acid?
3-nitro-4-prop-2-enylbenzoic acid has a molecular weight of 207.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-prop-2-enylbenzoic acid is sourced from PubChem (CID 118878034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).