(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid

C9H6N2O5 — CID 88958245

IUPAC(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid
SMILESO=Nc1cc(/C=C/C(=O)O)cc(O)c1N=O
InChIInChI=1S/C9H6N2O5/c12-7-4-5(1-2-8(13)14)3-6(10-15)9(7)11-16/h1-4,12H,(H,13,14)/b2-1+
InChIKeyHRLRKDVQKXVGBR-OWOJBTEDSA-N
MW222.16 g/mol
LogP2.29
Rot. Bonds4

About (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid

(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid (PubChem CID 88958245) has the molecular formula C9H6N2O5 and a molecular weight of 222.16 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid
PubChem CID88958245
Molecular FormulaC9H6N2O5
Molecular Weight222.16 g/mol
Exact Mass222.03
IUPAC Name(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid
SMILESO=Nc1cc(/C=C/C(=O)O)cc(O)c1N=O
InChIInChI=1S/C9H6N2O5/c12-7-4-5(1-2-8(13)14)3-6(10-15)9(7)11-16/h1-4,12H,(H,13,14)/b2-1+
InChIKeyHRLRKDVQKXVGBR-OWOJBTEDSA-N
XLogP2.29
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid
CID 11981205
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid (CID 88958245) is (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid is O=Nc1cc(/C=C/C(=O)O)cc(O)c1N=O.
What is the InChIKey of (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid?
The InChIKey is HRLRKDVQKXVGBR-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6N2O5/c12-7-4-5(1-2-8(13)14)3-6(10-15)9(7)11-16/h1-4,12H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid?
(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid has a molecular weight of 222.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid is sourced from PubChem (CID 88958245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).