ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid

C11H15NO3 — CID 142952624

IUPACethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
SMILESCC.O=C(O)/C=C/c1ccccc1NO
InChIInChI=1S/C9H9NO3.C2H6/c11-9(12)6-5-7-3-1-2-4-8(7)10-13;1-2/h1-6,10,13H,(H,11,12);1-2H3/b6-5+;
InChIKeySCGTWMUYXYKTHE-IPZCTEOASA-N
MW209.24 g/mol
LogP2.61
Rot. Bonds3

About ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid

ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid (PubChem CID 142952624) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
PubChem CID142952624
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
SMILESCC.O=C(O)/C=C/c1ccccc1NO
InChIInChI=1S/C9H9NO3.C2H6/c11-9(12)6-5-7-3-1-2-4-8(7)10-13;1-2/h1-6,10,13H,(H,11,12);1-2H3/b6-5+;
InChIKeySCGTWMUYXYKTHE-IPZCTEOASA-N
XLogP2.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
N-(2-prop-1-enylphenyl)hydroxylamine
CID 57180456
3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 68792993
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid?
The IUPAC name of ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid (CID 142952624) is ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid?
The canonical SMILES for ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid is CC.O=C(O)/C=C/c1ccccc1NO.
What is the InChIKey of ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid?
The InChIKey is SCGTWMUYXYKTHE-IPZCTEOASA-N. The full InChI is InChI=1S/C9H9NO3.C2H6/c11-9(12)6-5-7-3-1-2-4-8(7)10-13;1-2/h1-6,10,13H,(H,11,12);1-2H3/b6-5+;.
What are the key properties of ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid?
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid has a molecular weight of 209.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 142952624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).