(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid

C12H11NO3 — CID 169482234

IUPAC(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
SMILESNC(=O)C=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H11NO3/c13-11(14)7-5-9-1-3-10(4-2-9)6-8-12(15)16/h1-8H,(H2,13,14)(H,15,16)/b7-5?,8-6+
InChIKeyINYWNMBDFUDEEX-LERWJUDQSA-N
MW217.22 g/mol
LogP1.28
Rot. Bonds4

About (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 169482234) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
PubChem CID169482234
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
SMILESNC(=O)C=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H11NO3/c13-11(14)7-5-9-1-3-10(4-2-9)6-8-12(15)16/h1-8H,(H2,13,14)(H,15,16)/b7-5?,8-6+
InChIKeyINYWNMBDFUDEEX-LERWJUDQSA-N
XLogP1.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
acetic acid;3-(4-acetylphenyl)prop-2-enamide
CID 175181173
CID 88913216
CID 88913216
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid (CID 169482234) is (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid is NC(=O)C=Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is INYWNMBDFUDEEX-LERWJUDQSA-N. The full InChI is InChI=1S/C12H11NO3/c13-11(14)7-5-9-1-3-10(4-2-9)6-8-12(15)16/h1-8H,(H2,13,14)(H,15,16)/b7-5?,8-6+.
What are the key properties of (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169482234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).