anthracene;isocyanic acid

C15H11NO — CID 87568323

IUPACanthracene;isocyanic acid
SMILESN=C=O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.CHNO/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2-1-3/h1-10H;2H
InChIKeyABCWJMAXSQZBTG-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.89
Rot. Bonds

About anthracene;isocyanic acid

anthracene;isocyanic acid (PubChem CID 87568323) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is anthracene;isocyanic acid.

Molecular Properties

Compound Nameanthracene;isocyanic acid
PubChem CID87568323
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Nameanthracene;isocyanic acid
SMILESN=C=O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.CHNO/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2-1-3/h1-10H;2H
InChIKeyABCWJMAXSQZBTG-UHFFFAOYSA-N
XLogP3.89
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene;isocyanic acid?
The IUPAC name of anthracene;isocyanic acid (CID 87568323) is anthracene;isocyanic acid.
What is the SMILES notation for anthracene;isocyanic acid?
The canonical SMILES for anthracene;isocyanic acid is N=C=O.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;isocyanic acid?
The InChIKey is ABCWJMAXSQZBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.CHNO/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2-1-3/h1-10H;2H.
What are the key properties of anthracene;isocyanic acid?
anthracene;isocyanic acid has a molecular weight of 221.26 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;isocyanic acid is sourced from PubChem (CID 87568323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).