cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate

C10H19NO — CID 142495017

IUPACcyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate
SMILESCC.O.[H]/N=C/C1=CCC=CC=C1.[H][H]
InChIInChI=1S/C8H9N.C2H6.H2O.H2/c9-7-8-5-3-1-2-4-6-8;1-2;;/h1-3,5-7,9H,4H2;1-2H3;1H2;1H/b9-7+;;;
InChIKeyUFDLBONIBRQLGZ-UVUKSMQLSA-N
MW169.27 g/mol
LogP2.53
Rot. Bonds1

About cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate

cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate (PubChem CID 142495017) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate.

Molecular Properties

Compound Namecyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate
PubChem CID142495017
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Namecyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate
SMILESCC.O.[H]/N=C/C1=CCC=CC=C1.[H][H]
InChIInChI=1S/C8H9N.C2H6.H2O.H2/c9-7-8-5-3-1-2-4-6-8;1-2;;/h1-3,5-7,9H,4H2;1-2H3;1H2;1H/b9-7+;;;
InChIKeyUFDLBONIBRQLGZ-UVUKSMQLSA-N
XLogP2.53
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E,3Z,6E,8Z)-2-ethylidene-6-fluoro-5-methylidenedeca-3,6,8-trien-1-imine
CID 156073483
(2Z,4Z)-2-ethenyl-5-fluoro-4-methylpenta-2,4-dien-1-imine
CID 164068110
(2Z,3Z,5Z)-3-(fluoromethyl)-5,6-dimethyl-2-propylideneocta-3,5,7-trien-1-imine
CID 166669652
4-Methylnona-2,4,6,8-tetraen-1-imine
CID 91326389
(NE)-N-[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]hydroxylamine
CID 60138458
(NE)-N-[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]hydroxylamine
CID 60138459
N-(2-methyl-6-methylideneocta-2,4,7-trienylidene)hydroxylamine
CID 72660164
3,7-Dimethylocta-2,4,6-trien-1-imine
CID 73829488
N-[(2Z)-2-methyl-6-methylideneocta-2,4,7-trienylidene]hydroxylamine
CID 87814596
(2Z)-2,4-dimethylpenta-2,4-dien-1-imine
CID 88244360
(2Z,4E)-3,6-dimethyl-2,4-bis(prop-1-en-2-yl)hepta-2,4,6-trien-1-imine
CID 88881826
(2Z,5Z)-4-methylidenehepta-2,5-dien-1-imine
CID 89086362

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate?
The IUPAC name of cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate (CID 142495017) is cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate.
What is the SMILES notation for cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate?
The canonical SMILES for cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate is CC.O.[H]/N=C/C1=CCC=CC=C1.[H][H].
What is the InChIKey of cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate?
The InChIKey is UFDLBONIBRQLGZ-UVUKSMQLSA-N. The full InChI is InChI=1S/C8H9N.C2H6.H2O.H2/c9-7-8-5-3-1-2-4-6-8;1-2;;/h1-3,5-7,9H,4H2;1-2H3;1H2;1H/b9-7+;;;.
What are the key properties of cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate?
cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate has a molecular weight of 169.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-trien-1-ylmethanimine;ethane;molecular hydrogen;hydrate is sourced from PubChem (CID 142495017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).