4-amino-2-prop-2-enoxycarbonylbenzoic acid

C11H11NO4 — CID 54562538

IUPAC4-amino-2-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H11NO4/c1-2-5-16-11(15)9-6-7(12)3-4-8(9)10(13)14/h2-4,6H,1,5,12H2,(H,13,14)
InChIKeyZROBZRDYYSUMMG-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.31
Rot. Bonds4

About 4-amino-2-prop-2-enoxycarbonylbenzoic acid

4-amino-2-prop-2-enoxycarbonylbenzoic acid (PubChem CID 54562538) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-amino-2-prop-2-enoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-prop-2-enoxycarbonylbenzoic acid
PubChem CID54562538
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-amino-2-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H11NO4/c1-2-5-16-11(15)9-6-7(12)3-4-8(9)10(13)14/h2-4,6H,1,5,12H2,(H,13,14)
InChIKeyZROBZRDYYSUMMG-UHFFFAOYSA-N
XLogP1.31
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
prop-2-enyl 4-[(4-amino-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
CID 153496258
prop-2-enyl 2,5-dicarbonochloridoylbenzoate
CID 102277883
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-prop-2-enoxycarbonylbenzoic acid?
The IUPAC name of 4-amino-2-prop-2-enoxycarbonylbenzoic acid (CID 54562538) is 4-amino-2-prop-2-enoxycarbonylbenzoic acid.
What is the SMILES notation for 4-amino-2-prop-2-enoxycarbonylbenzoic acid?
The canonical SMILES for 4-amino-2-prop-2-enoxycarbonylbenzoic acid is C=CCOC(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-prop-2-enoxycarbonylbenzoic acid?
The InChIKey is ZROBZRDYYSUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-5-16-11(15)9-6-7(12)3-4-8(9)10(13)14/h2-4,6H,1,5,12H2,(H,13,14).
What are the key properties of 4-amino-2-prop-2-enoxycarbonylbenzoic acid?
4-amino-2-prop-2-enoxycarbonylbenzoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-prop-2-enoxycarbonylbenzoic acid is sourced from PubChem (CID 54562538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).