CID 154694499

C10H9B — CID 154694499

IUPAC—
SMILES[B]Cc1cccc(C#CC)c1
InChIInChI=1S/C10H9B/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,8H2,1H3
InChIKeyDFSZJTXCZQKSHY-UHFFFAOYSA-N
MW139.99 g/mol
LogP1.73
Rot. Bonds1

About CID 154694499

CID 154694499 (PubChem CID 154694499) has the molecular formula C10H9B and a molecular weight of 139.99 g/mol.

Molecular Properties

Compound NameCID 154694499
PubChem CID154694499
Molecular FormulaC10H9B
Molecular Weight139.99 g/mol
Exact Mass140.08
IUPAC Name—
SMILES[B]Cc1cccc(C#CC)c1
InChIInChI=1S/C10H9B/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,8H2,1H3
InChIKeyDFSZJTXCZQKSHY-UHFFFAOYSA-N
XLogP1.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-prop-1-ynylbenzene
CID 91113772
1-(iodomethyl)-3-prop-1-ynylbenzene
CID 70309665
1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
CID 163672845
prop-1-ynylbenzene
CID 142310164
1-(2-ethylbutoxy)-3-prop-1-ynylbenzene
CID 68859858
N'-hydroxy-3-prop-1-ynylbenzenecarboximidamide
CID 174011706
2-(3-ethylphenyl)ethynyl-trimethylsilane
CID 67539193
2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide
CID 144683817
[3-(2-trimethylsilylethynyl)phenyl]methanol
CID 68608963
(3-pent-1-ynylphenyl)methanol
CID 11159609
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene
CID 174446619

Frequently Asked Questions

What is the IUPAC name of CID 154694499?
The IUPAC name of CID 154694499 (CID 154694499) is not available.
What is the SMILES notation for CID 154694499?
The canonical SMILES for CID 154694499 is [B]Cc1cccc(C#CC)c1.
What is the InChIKey of CID 154694499?
The InChIKey is DFSZJTXCZQKSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9B/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,8H2,1H3.
What are the key properties of CID 154694499?
CID 154694499 has a molecular weight of 139.99 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154694499 is sourced from PubChem (CID 154694499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).