2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile

C19H14N2O2 — CID 144579982

IUPAC2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2cc3c(cc2oc1=O)/C=C\CCCC3
InChIInChI=1S/C19H14N2O2/c20-11-13(12-21)7-17-9-16-8-14-5-3-1-2-4-6-15(14)10-18(16)23-19(17)22/h4,6-10H,1-3,5H2/b6-4-
InChIKeyQNQHHDXQJMWPMN-XQRVVYSFSA-N
MW302.33 g/mol
LogP3.96
Rot. Bonds1

About 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile

2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile (PubChem CID 144579982) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile
PubChem CID144579982
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2cc3c(cc2oc1=O)/C=C\CCCC3
InChIInChI=1S/C19H14N2O2/c20-11-13(12-21)7-17-9-16-8-14-5-3-1-2-4-6-15(14)10-18(16)23-19(17)22/h4,6-10H,1-3,5H2/b6-4-
InChIKeyQNQHHDXQJMWPMN-XQRVVYSFSA-N
XLogP3.96
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile (CID 144579982) is 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2cc3c(cc2oc1=O)/C=C\CCCC3.
What is the InChIKey of 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile?
The InChIKey is QNQHHDXQJMWPMN-XQRVVYSFSA-N. The full InChI is InChI=1S/C19H14N2O2/c20-11-13(12-21)7-17-9-16-8-14-5-3-1-2-4-6-15(14)10-18(16)23-19(17)22/h4,6-10H,1-3,5H2/b6-4-.
What are the key properties of 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile?
2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile has a molecular weight of 302.33 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10Z)-2-oxo-6,7,8,9-tetrahydrocycloocta[g]chromen-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 144579982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).