CID 174585411

C12H12BN2O — CID 174585411

IUPAC—
SMILESC1=CC=C(OC2=CC=CC=CN2)NC=C1.[B]
InChIInChI=1S/C12H12N2O.B/c1-3-7-11(13-9-5-1)15-12-8-4-2-6-10-14-12;/h1-10,13-14H;
InChIKeySWMATIONHUNASX-UHFFFAOYSA-N
MW211.05 g/mol
LogP1.65
Rot. Bonds2

About CID 174585411

CID 174585411 (PubChem CID 174585411) has the molecular formula C12H12BN2O and a molecular weight of 211.05 g/mol.

Molecular Properties

Compound NameCID 174585411
PubChem CID174585411
Molecular FormulaC12H12BN2O
Molecular Weight211.05 g/mol
Exact Mass211.10
IUPAC Name—
SMILESC1=CC=C(OC2=CC=CC=CN2)NC=C1.[B]
InChIInChI=1S/C12H12N2O.B/c1-3-7-11(13-9-5-1)15-12-8-4-2-6-10-14-12;/h1-10,13-14H;
InChIKeySWMATIONHUNASX-UHFFFAOYSA-N
XLogP1.65
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174585411?
The IUPAC name of CID 174585411 (CID 174585411) is not available.
What is the SMILES notation for CID 174585411?
The canonical SMILES for CID 174585411 is C1=CC=C(OC2=CC=CC=CN2)NC=C1.[B].
What is the InChIKey of CID 174585411?
The InChIKey is SWMATIONHUNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.B/c1-3-7-11(13-9-5-1)15-12-8-4-2-6-10-14-12;/h1-10,13-14H;.
What are the key properties of CID 174585411?
CID 174585411 has a molecular weight of 211.05 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174585411 is sourced from PubChem (CID 174585411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).