(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid

C17H17NO3 — CID 115339095

IUPAC(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C17H17NO3/c19-16(20)7-5-11-2-1-3-14(9-11)18-17(21)15-10-12-4-6-13(15)8-12/h1-7,9,12-13,15H,8,10H2,(H,18,21)(H,19,20)/b7-5+
InChIKeyVAQYXEFOWAODEV-FNORWQNLSA-N
MW283.33 g/mol
LogP2.94
Rot. Bonds4

About (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 115339095) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID115339095
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C17H17NO3/c19-16(20)7-5-11-2-1-3-14(9-11)18-17(21)15-10-12-4-6-13(15)8-12/h1-7,9,12-13,15H,8,10H2,(H,18,21)(H,19,20)/b7-5+
InChIKeyVAQYXEFOWAODEV-FNORWQNLSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid
CID 136554253
5-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxybenzoic acid
CID 24704021
(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98341302
(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98140080
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 115340753

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid (CID 115339095) is (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)C2CC3C=CC2C3)c1.
What is the InChIKey of (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is VAQYXEFOWAODEV-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(20)7-5-11-2-1-3-14(9-11)18-17(21)15-10-12-4-6-13(15)8-12/h1-7,9,12-13,15H,8,10H2,(H,18,21)(H,19,20)/b7-5+.
What are the key properties of (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).