ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile

C9H13NO — CID 177223536

IUPACethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESCC.N#CC1=C(O)C=CCC1
InChIInChI=1S/C7H7NO.C2H6/c8-5-6-3-1-2-4-7(6)9;1-2/h2,4,9H,1,3H2;1-2H3
InChIKeyMTBXHFXYFWARJE-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.70
Rot. Bonds

About ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile

ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile (PubChem CID 177223536) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Nameethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile
PubChem CID177223536
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Nameethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESCC.N#CC1=C(O)C=CCC1
InChIInChI=1S/C7H7NO.C2H6/c8-5-6-3-1-2-4-7(6)9;1-2/h2,4,9H,1,3H2;1-2H3
InChIKeyMTBXHFXYFWARJE-UHFFFAOYSA-N
XLogP2.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z,2Z)-3-ethyl-2-ethylidene-5-hydroxyhex-3-enenitrile
CID 10975836
2-Hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
CID 58388179
4-Hydroxy-2-methylbenzene-6-ide-1-carbonitrile;yttrium
CID 60068937
2-Hydroxy-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
CID 68324994
5-(5,6-Dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile
CID 70583218
4-Hydroxy-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-tetradecatetraenenitrile
CID 86747213
(2E,4Z,8E)-4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 88462042
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 88580927
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
2-(4-Hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 90730960
2-(4-Hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 91343811
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile (CID 177223536) is ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile is CC.N#CC1=C(O)C=CCC1.
What is the InChIKey of ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is MTBXHFXYFWARJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C2H6/c8-5-6-3-1-2-4-7(6)9;1-2/h2,4,9H,1,3H2;1-2H3.
What are the key properties of ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxycyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 177223536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).