2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid

C18H12N2O7 — CID 135867554

IUPAC2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c([N+](=O)[O-])c3)nc2c1O
InChIInChI=1S/C18H12N2O7/c21-14-8-9(7-13(17(14)23)20(26)27)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,21-23H,(H,24,25)/b4-1+
InChIKeyOZDWQXZPTXGCKJ-DAFODLJHSA-N
MW368.30 g/mol
LogP3.13
Rot. Bonds4

About 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid

2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 135867554) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID135867554
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c([N+](=O)[O-])c3)nc2c1O
InChIInChI=1S/C18H12N2O7/c21-14-8-9(7-13(17(14)23)20(26)27)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,21-23H,(H,24,25)/b4-1+
InChIKeyOZDWQXZPTXGCKJ-DAFODLJHSA-N
XLogP3.13
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
CID 136612305
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinolin-7-yl]-(4-hydroxyphenyl)methanone
CID 135491450
1-[8-hydroxy-2-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]quinolin-7-yl]ethanone
CID 135859880
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
5-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]-2-nitrophenol
CID 69157141
2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
CID 6479612
2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 17139302
N-[(4-chlorophenyl)methyl]-8-hydroxy-2-(2-phenylethenyl)quinoline-7-carboxamide
CID 54063603
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
CID 16797010
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid (CID 135867554) is 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c([N+](=O)[O-])c3)nc2c1O.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is OZDWQXZPTXGCKJ-DAFODLJHSA-N. The full InChI is InChI=1S/C18H12N2O7/c21-14-8-9(7-13(17(14)23)20(26)27)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,21-23H,(H,24,25)/b4-1+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid?
2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 368.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 135867554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).