(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile

C19H12N2O5 — CID 121479104

IUPAC(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc2occ(/C=C(\C#N)c3ccccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C19H12N2O5/c1-25-14-6-7-18-16(9-14)19(22)13(11-26-18)8-12(10-20)15-4-2-3-5-17(15)21(23)24/h2-9,11H,1H3/b12-8+
InChIKeySCPKWYZKSSKMTK-XYOKQWHBSA-N
MW348.31 g/mol
LogP3.77
Rot. Bonds4

About (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile

(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile (PubChem CID 121479104) has the molecular formula C19H12N2O5 and a molecular weight of 348.31 g/mol. Its IUPAC name is (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
PubChem CID121479104
Molecular FormulaC19H12N2O5
Molecular Weight348.31 g/mol
Exact Mass348.07
IUPAC Name(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc2occ(/C=C(\C#N)c3ccccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C19H12N2O5/c1-25-14-6-7-18-16(9-14)19(22)13(11-26-18)8-12(10-20)15-4-2-3-5-17(15)21(23)24/h2-9,11H,1H3/b12-8+
InChIKeySCPKWYZKSSKMTK-XYOKQWHBSA-N
XLogP3.77
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 121479185
(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 121479181
(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2431849
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
3-(4-methoxy-2-nitrophenyl)chromen-4-one
CID 122463872
3-benzoyl-6-methoxychromen-4-one
CID 747889
(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 2445125
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 71657405
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4746431

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile (CID 121479104) is (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile is COc1ccc2occ(/C=C(\C#N)c3ccccc3[N+](=O)[O-])c(=O)c2c1.
What is the InChIKey of (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
The InChIKey is SCPKWYZKSSKMTK-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H12N2O5/c1-25-14-6-7-18-16(9-14)19(22)13(11-26-18)8-12(10-20)15-4-2-3-5-17(15)21(23)24/h2-9,11H,1H3/b12-8+.
What are the key properties of (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile has a molecular weight of 348.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 121479104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).