CID 145330565

C14H12BN3O — CID 145330565

IUPAC—
SMILES[B]c1ccc(-c2cc(/N=C/C)c(C=C)cc2O)nn1
InChIInChI=1S/C14H12BN3O/c1-3-9-7-13(19)10(8-12(9)16-4-2)11-5-6-14(15)18-17-11/h3-8,19H,1H2,2H3/b16-4+
InChIKeyMQVHZLIECHYWLI-AYSLTRBKSA-N
MW249.08 g/mol
LogP2.01
Rot. Bonds3

About CID 145330565

CID 145330565 (PubChem CID 145330565) has the molecular formula C14H12BN3O and a molecular weight of 249.08 g/mol.

Molecular Properties

Compound NameCID 145330565
PubChem CID145330565
Molecular FormulaC14H12BN3O
Molecular Weight249.08 g/mol
Exact Mass249.11
IUPAC Name—
SMILES[B]c1ccc(-c2cc(/N=C/C)c(C=C)cc2O)nn1
InChIInChI=1S/C14H12BN3O/c1-3-9-7-13(19)10(8-12(9)16-4-2)11-5-6-14(15)18-17-11/h3-8,19H,1H2,2H3/b16-4+
InChIKeyMQVHZLIECHYWLI-AYSLTRBKSA-N
XLogP2.01
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-ethenyl-1H-pyrrol-3-yl)ethanimine
CID 130428866
2-ethenylphenol
CID 161061609
CID 162316519
CID 162316519
4,5-bis(ethenyl)-2-hydroxybenzamide
CID 143128209
2,4-bis(ethenyl)phenol
CID 18541843
4-amino-6-(ethylideneamino)benzene-1,3-diol;ethane
CID 142933869
N-(2-methanimidoyl-5-methylphenyl)ethanimine
CID 118350033
4-ethenylbenzene-1,3-diol
CID 10374511
CID 67789680
CID 67789680
[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid
CID 166509256

Frequently Asked Questions

What is the IUPAC name of CID 145330565?
The IUPAC name of CID 145330565 (CID 145330565) is not available.
What is the SMILES notation for CID 145330565?
The canonical SMILES for CID 145330565 is [B]c1ccc(-c2cc(/N=C/C)c(C=C)cc2O)nn1.
What is the InChIKey of CID 145330565?
The InChIKey is MQVHZLIECHYWLI-AYSLTRBKSA-N. The full InChI is InChI=1S/C14H12BN3O/c1-3-9-7-13(19)10(8-12(9)16-4-2)11-5-6-14(15)18-17-11/h3-8,19H,1H2,2H3/b16-4+.
What are the key properties of CID 145330565?
CID 145330565 has a molecular weight of 249.08 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145330565 is sourced from PubChem (CID 145330565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).