isocyanic acid;phenanthrene

C16H12N2O2 — CID 172832976

IUPACisocyanic acid;phenanthrene
SMILESN=C=O.N=C=O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.2CHNO/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*2-1-3/h1-10H;2*2H
InChIKeyVTLRFFBGNFASAX-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.79
Rot. Bonds

About isocyanic acid;phenanthrene

isocyanic acid;phenanthrene (PubChem CID 172832976) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is isocyanic acid;phenanthrene.

Molecular Properties

Compound Nameisocyanic acid;phenanthrene
PubChem CID172832976
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Nameisocyanic acid;phenanthrene
SMILESN=C=O.N=C=O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.2CHNO/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*2-1-3/h1-10H;2*2H
InChIKeyVTLRFFBGNFASAX-UHFFFAOYSA-N
XLogP3.79
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.79
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;triphenylene
CID 172722620
isocyanic acid;naphthalene
CID 87060346
isocyanic acid;triphenylene
CID 172793040
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
anthracene;isocyanic acid
CID 87568323
phenanthrene;phosphinous acid
CID 174826862
ethane;methane;phenanthrene
CID 144939263
ethane;methane;phenanthrene
CID 144938954
chrysene;iron
CID 157379031
phenanthrene;phosphenous acid
CID 174573488
anthracene;naphthalene;phenanthrene
CID 158591187

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;phenanthrene?
The IUPAC name of isocyanic acid;phenanthrene (CID 172832976) is isocyanic acid;phenanthrene.
What is the SMILES notation for isocyanic acid;phenanthrene?
The canonical SMILES for isocyanic acid;phenanthrene is N=C=O.N=C=O.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of isocyanic acid;phenanthrene?
The InChIKey is VTLRFFBGNFASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.2CHNO/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*2-1-3/h1-10H;2*2H.
What are the key properties of isocyanic acid;phenanthrene?
isocyanic acid;phenanthrene has a molecular weight of 264.28 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;phenanthrene is sourced from PubChem (CID 172832976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).