CID 163827776

C14H11BN2 — CID 163827776

IUPAC—
SMILES[B]c1cccc(Nc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C14H11BN2/c1-10-7-14(6-5-11(10)9-16)17-13-4-2-3-12(15)8-13/h2-8,17H,1H3
InChIKeyKWQZMUALGXHFGZ-UHFFFAOYSA-N
MW218.07 g/mol
LogP2.40
Rot. Bonds2

About CID 163827776

CID 163827776 (PubChem CID 163827776) has the molecular formula C14H11BN2 and a molecular weight of 218.07 g/mol.

Molecular Properties

Compound NameCID 163827776
PubChem CID163827776
Molecular FormulaC14H11BN2
Molecular Weight218.07 g/mol
Exact Mass218.10
IUPAC Name—
SMILES[B]c1cccc(Nc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C14H11BN2/c1-10-7-14(6-5-11(10)9-16)17-13-4-2-3-12(15)8-13/h2-8,17H,1H3
InChIKeyKWQZMUALGXHFGZ-UHFFFAOYSA-N
XLogP2.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)anilino]benzonitrile
CID 81278129
4-(4-chloroanilino)-2-methylbenzonitrile
CID 81277228
2-methyl-4-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 107585523
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
4-(2-chlorohydrazinyl)-2-methylbenzonitrile
CID 22118357
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
2-methyl-4-(2-propylanilino)benzonitrile
CID 81281672
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826

Frequently Asked Questions

What is the IUPAC name of CID 163827776?
The IUPAC name of CID 163827776 (CID 163827776) is not available.
What is the SMILES notation for CID 163827776?
The canonical SMILES for CID 163827776 is [B]c1cccc(Nc2ccc(C#N)c(C)c2)c1.
What is the InChIKey of CID 163827776?
The InChIKey is KWQZMUALGXHFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2/c1-10-7-14(6-5-11(10)9-16)17-13-4-2-3-12(15)8-13/h2-8,17H,1H3.
What are the key properties of CID 163827776?
CID 163827776 has a molecular weight of 218.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163827776 is sourced from PubChem (CID 163827776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).