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

C11H9NO6 — CID 54278485

IUPAC4-nitro-2-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H9NO6/c1-2-5-18-11(15)9-6-7(12(16)17)3-4-8(9)10(13)14/h2-4,6H,1,5H2,(H,13,14)
InChIKeyRPCMCURVYBUNOK-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.64
Rot. Bonds5

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

4-nitro-2-prop-2-enoxycarbonylbenzoic acid (PubChem CID 54278485) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 4-nitro-2-prop-2-enoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-nitro-2-prop-2-enoxycarbonylbenzoic acid
PubChem CID54278485
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name4-nitro-2-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H9NO6/c1-2-5-18-11(15)9-6-7(12(16)17)3-4-8(9)10(13)14/h2-4,6H,1,5H2,(H,13,14)
InChIKeyRPCMCURVYBUNOK-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

4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
bis(4-nitrophthalic acid);zirconium
CID 5176883
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
CID 153496259
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990123

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-prop-2-enoxycarbonylbenzoic acid?
The IUPAC name of 4-nitro-2-prop-2-enoxycarbonylbenzoic acid (CID 54278485) is 4-nitro-2-prop-2-enoxycarbonylbenzoic acid.
What is the SMILES notation for 4-nitro-2-prop-2-enoxycarbonylbenzoic acid?
The canonical SMILES for 4-nitro-2-prop-2-enoxycarbonylbenzoic acid is C=CCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 4-nitro-2-prop-2-enoxycarbonylbenzoic acid?
The InChIKey is RPCMCURVYBUNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-2-5-18-11(15)9-6-7(12(16)17)3-4-8(9)10(13)14/h2-4,6H,1,5H2,(H,13,14).
What are the key properties of 4-nitro-2-prop-2-enoxycarbonylbenzoic acid?
4-nitro-2-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 4-nitro-2-prop-2-enoxycarbonylbenzoic acid is sourced from PubChem (CID 54278485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).