(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile

C8H5NO2 — CID 12524166

IUPAC(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile
SMILESN#CC1[C@H]2C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C8H5NO2/c9-3-4-7-5(10)1-2-6(11)8(4)7/h1-2,4,7-8H/t4?,7-,8+
InChIKeyVFBAWEIKHCMDQN-OSWKESGQSA-N
MW147.13 g/mol
LogP0.08
Rot. Bonds

About (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile

(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile (PubChem CID 12524166) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile.

Molecular Properties

Compound Name(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile
PubChem CID12524166
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile
SMILESN#CC1[C@H]2C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C8H5NO2/c9-3-4-7-5(10)1-2-6(11)8(4)7/h1-2,4,7-8H/t4?,7-,8+
InChIKeyVFBAWEIKHCMDQN-OSWKESGQSA-N
XLogP0.08
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 130037029
9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile
CID 130037436
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
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(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile
CID 102094708
6-oxo-3H-pyridine-3-carbonitrile
CID 71303740
heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
CID 58291612
(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
CID 18610714
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
bicyclo[3.3.1]nonane-9-carbonitrile
CID 84649346
4-amino-6-methylcyclohexa-2,4-dien-1-one
CID 150471908

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile?
The IUPAC name of (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile (CID 12524166) is (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile.
What is the SMILES notation for (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile?
The canonical SMILES for (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile is N#CC1[C@H]2C(=O)C=CC(=O)[C@@H]12.
What is the InChIKey of (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile?
The InChIKey is VFBAWEIKHCMDQN-OSWKESGQSA-N. The full InChI is InChI=1S/C8H5NO2/c9-3-4-7-5(10)1-2-6(11)8(4)7/h1-2,4,7-8H/t4?,7-,8+.
What are the key properties of (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile?
(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile has a molecular weight of 147.13 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile is sourced from PubChem (CID 12524166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).