CID 142869104

C9H12BN2 — CID 142869104

IUPAC—
SMILESC[B]C.c1ccc2[nH]ncc2c1
InChIInChI=1S/C7H6N2.C2H6B/c1-2-4-7-6(3-1)5-8-9-7;1-3-2/h1-5H,(H,8,9);1-2H3
InChIKeyWRIFJEYJJMZQBC-UHFFFAOYSA-N
MW159.02 g/mol
LogP2.35
Rot. Bonds

About CID 142869104

CID 142869104 (PubChem CID 142869104) has the molecular formula C9H12BN2 and a molecular weight of 159.02 g/mol.

Molecular Properties

Compound NameCID 142869104
PubChem CID142869104
Molecular FormulaC9H12BN2
Molecular Weight159.02 g/mol
Exact Mass159.11
IUPAC Name—
SMILESC[B]C.c1ccc2[nH]ncc2c1
InChIInChI=1S/C7H6N2.C2H6B/c1-2-4-7-6(3-1)5-8-9-7;1-3-2/h1-5H,(H,8,9);1-2H3
InChIKeyWRIFJEYJJMZQBC-UHFFFAOYSA-N
XLogP2.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.02
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 25134754
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CID 25015525
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CID 158934789
1H-indazole;methyl formate
CID 174916926
2H-benzotriazole;1H-indazole
CID 67829354
acetonitrile;bis(1H-indazole);trichlororuthenium
CID 140944860
2,1,3-benzoxadiazole;1H-indazole
CID 157326942
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CID 175055446

Frequently Asked Questions

What is the IUPAC name of CID 142869104?
The IUPAC name of CID 142869104 (CID 142869104) is not available.
What is the SMILES notation for CID 142869104?
The canonical SMILES for CID 142869104 is C[B]C.c1ccc2[nH]ncc2c1.
What is the InChIKey of CID 142869104?
The InChIKey is WRIFJEYJJMZQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C2H6B/c1-2-4-7-6(3-1)5-8-9-7;1-3-2/h1-5H,(H,8,9);1-2H3.
What are the key properties of CID 142869104?
CID 142869104 has a molecular weight of 159.02 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142869104 is sourced from PubChem (CID 142869104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).