ethane;isocyanic acid;1H-phenalene

C17H18N2O2 — CID 175301579

IUPACethane;isocyanic acid;1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.CC.N=C=O.N=C=O
InChIInChI=1S/C13H10.C2H6.2CHNO/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2;2*2-1-3/h1-8H,9H2;1-2H3;2*2H
InChIKeyIPILXYZSKNGTIZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.24
Rot. Bonds

About ethane;isocyanic acid;1H-phenalene

ethane;isocyanic acid;1H-phenalene (PubChem CID 175301579) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethane;isocyanic acid;1H-phenalene.

Molecular Properties

Compound Nameethane;isocyanic acid;1H-phenalene
PubChem CID175301579
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nameethane;isocyanic acid;1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.CC.N=C=O.N=C=O
InChIInChI=1S/C13H10.C2H6.2CHNO/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2;2*2-1-3/h1-8H,9H2;1-2H3;2*2H
InChIKeyIPILXYZSKNGTIZ-UHFFFAOYSA-N
XLogP4.24
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Nonylnaphthalene
CID 117797
Naphthalene, undecyl-
CID 300520
1-(1-Cyclohexen-1-yl)naphthalene
CID 94855
1-Hexylnaphthalene
CID 169780
1-Decylnaphthalene
CID 4526742
Heptylnaphthalene
CID 38075
1-Octylnaphthalene
CID 170547
Triphenylmethane triisocyanate
CID 21225664
1-[2-Methyl-1-cyclohexenyl]naphthalene
CID 20265633
(E)-1-(Hept-1-en-1-yl)naphthalene
CID 11379100
Naphthalene, 1-(3-methyl-1,2-heptadienyl)-
CID 11770476
(Z)-1-(1-Heptenyl)naphthalene
CID 11746284

Frequently Asked Questions

What is the IUPAC name of ethane;isocyanic acid;1H-phenalene?
The IUPAC name of ethane;isocyanic acid;1H-phenalene (CID 175301579) is ethane;isocyanic acid;1H-phenalene.
What is the SMILES notation for ethane;isocyanic acid;1H-phenalene?
The canonical SMILES for ethane;isocyanic acid;1H-phenalene is C1=Cc2cccc3cccc(c23)C1.CC.N=C=O.N=C=O.
What is the InChIKey of ethane;isocyanic acid;1H-phenalene?
The InChIKey is IPILXYZSKNGTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C2H6.2CHNO/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2;2*2-1-3/h1-8H,9H2;1-2H3;2*2H.
What are the key properties of ethane;isocyanic acid;1H-phenalene?
ethane;isocyanic acid;1H-phenalene has a molecular weight of 282.34 g/mol, XLogP of 4.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid;1H-phenalene is sourced from PubChem (CID 175301579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).