3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid

C11H11NO4 — CID 169479298

IUPAC3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCOC(=O)C=Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H11NO4/c1-16-10(13)5-4-7-2-3-8(11(14)15)6-9(7)12/h2-6H,12H2,1H3,(H,14,15)
InChIKeyVPDRZWFTAXOEFS-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.15
Rot. Bonds3

About 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid

3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid (PubChem CID 169479298) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
PubChem CID169479298
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCOC(=O)C=Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H11NO4/c1-16-10(13)5-4-7-2-3-8(11(14)15)6-9(7)12/h2-6H,12H2,1H3,(H,14,15)
InChIKeyVPDRZWFTAXOEFS-UHFFFAOYSA-N
XLogP1.15
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid (CID 169479298) is 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid is COC(=O)C=Cc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The InChIKey is VPDRZWFTAXOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-10(13)5-4-7-2-3-8(11(14)15)6-9(7)12/h2-6H,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 169479298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).