3-nitro-4-prop-2-enoxycarbonylbenzoic acid

C11H9NO6 — CID 57236449

IUPAC3-nitro-4-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO6/c1-2-5-18-11(15)8-4-3-7(10(13)14)6-9(8)12(16)17/h2-4,6H,1,5H2,(H,13,14)
InChIKeyGOUJAWCBPWTAIE-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.64
Rot. Bonds5

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

3-nitro-4-prop-2-enoxycarbonylbenzoic acid (PubChem CID 57236449) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 3-nitro-4-prop-2-enoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-prop-2-enoxycarbonylbenzoic acid
PubChem CID57236449
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name3-nitro-4-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO6/c1-2-5-18-11(15)8-4-3-7(10(13)14)6-9(8)12(16)17/h2-4,6H,1,5H2,(H,13,14)
InChIKeyGOUJAWCBPWTAIE-UHFFFAOYSA-N
XLogP1.64
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-prop-2-enoxycarbonylbenzoic acid?
The IUPAC name of 3-nitro-4-prop-2-enoxycarbonylbenzoic acid (CID 57236449) is 3-nitro-4-prop-2-enoxycarbonylbenzoic acid.
What is the SMILES notation for 3-nitro-4-prop-2-enoxycarbonylbenzoic acid?
The canonical SMILES for 3-nitro-4-prop-2-enoxycarbonylbenzoic acid is C=CCOC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-prop-2-enoxycarbonylbenzoic acid?
The InChIKey is GOUJAWCBPWTAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-2-5-18-11(15)8-4-3-7(10(13)14)6-9(8)12(16)17/h2-4,6H,1,5H2,(H,13,14).
What are the key properties of 3-nitro-4-prop-2-enoxycarbonylbenzoic acid?
3-nitro-4-prop-2-enoxycarbonylbenzoic acid has a molecular weight of 251.19 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-prop-2-enoxycarbonylbenzoic acid is sourced from PubChem (CID 57236449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).