CID 158967293

C12H13BN — CID 158967293

IUPAC—
SMILESCC(C)c1cccc2ncccc12.[B]
InChIInChI=1S/C12H13N.B/c1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;/h3-9H,1-2H3;
InChIKeyBYQILXDQWFBRHB-UHFFFAOYSA-N
MW182.06 g/mol
LogP2.98
Rot. Bonds1

About CID 158967293

CID 158967293 (PubChem CID 158967293) has the molecular formula C12H13BN and a molecular weight of 182.06 g/mol.

Molecular Properties

Compound NameCID 158967293
PubChem CID158967293
Molecular FormulaC12H13BN
Molecular Weight182.06 g/mol
Exact Mass182.11
IUPAC Name—
SMILESCC(C)c1cccc2ncccc12.[B]
InChIInChI=1S/C12H13N.B/c1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;/h3-9H,1-2H3;
InChIKeyBYQILXDQWFBRHB-UHFFFAOYSA-N
XLogP2.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 160608048
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(1R)-1-quinolin-5-ylethanol
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4-methyl-1-quinolin-5-ylpentan-1-amine
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1-quinolin-5-ylethane-1,2-diamine
CID 55275195
(1R)-1-quinolin-5-ylethane-1,2-diamine
CID 66516625
(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile
CID 129386383
2-methyl-1-quinolin-5-ylpentan-1-ol
CID 81216641
7-chloro-5-propan-2-ylquinoline
CID 155708995
5-ethyl-6-propan-2-ylquinoline
CID 166938108
N-propyl-3-quinolin-5-ylbutan-1-amine
CID 81223447

Frequently Asked Questions

What is the IUPAC name of CID 158967293?
The IUPAC name of CID 158967293 (CID 158967293) is not available.
What is the SMILES notation for CID 158967293?
The canonical SMILES for CID 158967293 is CC(C)c1cccc2ncccc12.[B].
What is the InChIKey of CID 158967293?
The InChIKey is BYQILXDQWFBRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.B/c1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;/h3-9H,1-2H3;.
What are the key properties of CID 158967293?
CID 158967293 has a molecular weight of 182.06 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158967293 is sourced from PubChem (CID 158967293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).