4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile

C8H6N2O — CID 143216798

IUPAC4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#Cc1ccc(N)ccc1=O
InChIInChI=1S/C8H6N2O/c9-5-6-1-2-7(10)3-4-8(6)11/h1-4H,10H2
InChIKeyMMXCKHKCGPOHPF-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.50
Rot. Bonds

About 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile

4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 143216798) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID143216798
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#Cc1ccc(N)ccc1=O
InChIInChI=1S/C8H6N2O/c9-5-6-1-2-7(10)3-4-8(6)11/h1-4H,10H2
InChIKeyMMXCKHKCGPOHPF-UHFFFAOYSA-N
XLogP0.50
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile (CID 143216798) is 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile is N#Cc1ccc(N)ccc1=O.
What is the InChIKey of 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is MMXCKHKCGPOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c9-5-6-1-2-7(10)3-4-8(6)11/h1-4H,10H2.
What are the key properties of 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 146.15 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 143216798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).