(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile

C19H12N2O6 — CID 121479181

IUPAC(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc2c(=O)c(/C=C(\C#N)c3ccccc3[N+](=O)[O-])coc2cc1O
InChIInChI=1S/C19H12N2O6/c1-26-18-7-14-17(8-16(18)22)27-10-12(19(14)23)6-11(9-20)13-4-2-3-5-15(13)21(24)25/h2-8,10,22H,1H3/b11-6+
InChIKeyJAJFBSRCKCSROA-IZZDOVSWSA-N
MW364.31 g/mol
LogP3.48
Rot. Bonds4

About (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile

(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile (PubChem CID 121479181) has the molecular formula C19H12N2O6 and a molecular weight of 364.31 g/mol. Its IUPAC name is (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
PubChem CID121479181
Molecular FormulaC19H12N2O6
Molecular Weight364.31 g/mol
Exact Mass364.07
IUPAC Name(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc2c(=O)c(/C=C(\C#N)c3ccccc3[N+](=O)[O-])coc2cc1O
InChIInChI=1S/C19H12N2O6/c1-26-18-7-14-17(8-16(18)22)27-10-12(19(14)23)6-11(9-20)13-4-2-3-5-15(13)21(24)25/h2-8,10,22H,1H3/b11-6+
InChIKeyJAJFBSRCKCSROA-IZZDOVSWSA-N
XLogP3.48
TPSA126.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 121479104
(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2431849
(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 121479185
7-hydroxy-6-methoxy-4-oxochromene-3-carboxylic acid
CID 13188007
(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 2445125
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile
CID 6240715
2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile
CID 71763219
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226559
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226560
[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126315882
(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile (CID 121479181) is (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile is COc1cc2c(=O)c(/C=C(\C#N)c3ccccc3[N+](=O)[O-])coc2cc1O.
What is the InChIKey of (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
The InChIKey is JAJFBSRCKCSROA-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H12N2O6/c1-26-18-7-14-17(8-16(18)22)27-10-12(19(14)23)6-11(9-20)13-4-2-3-5-15(13)21(24)25/h2-8,10,22H,1H3/b11-6+.
What are the key properties of (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile?
(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile has a molecular weight of 364.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 121479181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).