(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile

C14H10N3O5+ — CID 145215170

IUPAC(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc[n+](O)cc1
InChIInChI=1S/C14H9N3O5/c15-8-11(10-1-3-16(20)4-2-10)5-9-6-12(17(21)22)14(19)13(18)7-9/h1-7,18,20H/p+1
InChIKeyBOZLCEIQZFLBGO-UHFFFAOYSA-O
MW300.25 g/mol
LogP1.59
Rot. Bonds3

About (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile (PubChem CID 145215170) has the molecular formula C14H10N3O5+ and a molecular weight of 300.25 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
PubChem CID145215170
Molecular FormulaC14H10N3O5+
Molecular Weight300.25 g/mol
Exact Mass300.06
IUPAC Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc[n+](O)cc1
InChIInChI=1S/C14H9N3O5/c15-8-11(10-1-3-16(20)4-2-10)5-9-6-12(17(21)22)14(19)13(18)7-9/h1-7,18,20H/p+1
InChIKeyBOZLCEIQZFLBGO-UHFFFAOYSA-O
XLogP1.59
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxy-5-nitrophenyl)-2-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67036819
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
(Z)-2-(2-bromo-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 87244652
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 67037476
(Z)-2-(2-bromo-5-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 87244595
(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 69253879
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697
3-(3,4-dihydroxy-5-nitrophenyl)-2-[2,6-dimethyl-4-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
CID 68705760
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile (CID 145215170) is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc[n+](O)cc1.
What is the InChIKey of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile?
The InChIKey is BOZLCEIQZFLBGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9N3O5/c15-8-11(10-1-3-16(20)4-2-10)5-9-6-12(17(21)22)14(19)13(18)7-9/h1-7,18,20H/p+1.
What are the key properties of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile?
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile has a molecular weight of 300.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile is sourced from PubChem (CID 145215170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).