4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate

C15H12NO4- — CID 163138939

IUPAC4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate
SMILESO=C(C=Cc1cccc(N(O)O)c1)c1ccc([O-])cc1
InChIInChI=1S/C15H13NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17,19-20H/p-1
InChIKeyXIFZGYRFDQFWIU-UHFFFAOYSA-M
MW270.26 g/mol
LogP2.24
Rot. Bonds4

About 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate

4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate (PubChem CID 163138939) has the molecular formula C15H12NO4- and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate.

Molecular Properties

Compound Name4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate
PubChem CID163138939
Molecular FormulaC15H12NO4-
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate
SMILESO=C(C=Cc1cccc(N(O)O)c1)c1ccc([O-])cc1
InChIInChI=1S/C15H13NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17,19-20H/p-1
InChIKeyXIFZGYRFDQFWIU-UHFFFAOYSA-M
XLogP2.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.24
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

3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate?
The IUPAC name of 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate (CID 163138939) is 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate.
What is the SMILES notation for 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate?
The canonical SMILES for 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate is O=C(C=Cc1cccc(N(O)O)c1)c1ccc([O-])cc1.
What is the InChIKey of 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate?
The InChIKey is XIFZGYRFDQFWIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17,19-20H/p-1.
What are the key properties of 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate?
4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate has a molecular weight of 270.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dihydroxyamino)phenyl]prop-2-enoyl]phenolate is sourced from PubChem (CID 163138939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).