ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene

C18H23NO — CID 90862604

IUPACethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
SMILESCC.CCO.[C-]#[N+]c1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C14H11N.C2H6O.C2H6/c1-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15-2;1-2-3;1-2/h3-10H,1H3;3H,2H2,1H3;1-2H3
InChIKeyXZCRZIYJPKBCAV-UHFFFAOYSA-N
MW269.39 g/mol
LogP5.24
Rot. Bonds1

About ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene

ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene (PubChem CID 90862604) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene.

Molecular Properties

Compound Nameethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
PubChem CID90862604
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Nameethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
SMILESCC.CCO.[C-]#[N+]c1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C14H11N.C2H6O.C2H6/c1-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15-2;1-2-3;1-2/h3-10H,1H3;3H,2H2,1H3;1-2H3
InChIKeyXZCRZIYJPKBCAV-UHFFFAOYSA-N
XLogP5.24
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983138
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983139
1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983137
ethane;1-methyl-3-phenylbenzene
CID 142040878
1-isocyano-3-(3-propan-2-ylphenyl)benzene
CID 59386599
1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole
CID 140702613
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
ethane;methane;1-methyl-3-phenylbenzene
CID 144644852
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene?
The IUPAC name of ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene (CID 90862604) is ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene.
What is the SMILES notation for ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene?
The canonical SMILES for ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene is CC.CCO.[C-]#[N+]c1cccc(-c2cccc(C)c2)c1.
What is the InChIKey of ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene?
The InChIKey is XZCRZIYJPKBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N.C2H6O.C2H6/c1-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15-2;1-2-3;1-2/h3-10H,1H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene?
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene has a molecular weight of 269.39 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene is sourced from PubChem (CID 90862604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).