(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate

C9H8NO4- — CID 22299135

IUPAC(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(N(O)O)cc1
InChIInChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/p-1/b6-3+
InChIKeyYXFYHROPGAGQQR-ZZXKWVIFSA-M
MW194.17 g/mol
LogP0.03
Rot. Bonds3

About (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate

(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate (PubChem CID 22299135) has the molecular formula C9H8NO4- and a molecular weight of 194.17 g/mol. Its IUPAC name is (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate
PubChem CID22299135
Molecular FormulaC9H8NO4-
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(N(O)O)cc1
InChIInChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/p-1/b6-3+
InChIKeyYXFYHROPGAGQQR-ZZXKWVIFSA-M
XLogP0.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate
CID 163132185
zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
dicyclohexylazanium;(E)-3-(4-nitrophenyl)prop-2-enoate
CID 139195253

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate (CID 22299135) is (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(N(O)O)cc1.
What is the InChIKey of (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate?
The InChIKey is YXFYHROPGAGQQR-ZZXKWVIFSA-M. The full InChI is InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/p-1/b6-3+.
What are the key properties of (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate?
(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate has a molecular weight of 194.17 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate is sourced from PubChem (CID 22299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).