CID 174083953

C9H17BN — CID 174083953

IUPAC—
SMILESC[B]C(C)(C#N)C(C)CCC
InChIInChI=1S/C9H17BN/c1-5-6-8(2)9(3,7-11)10-4/h8H,5-6H2,1-4H3
InChIKeyYIJGRVHMGMPLEM-UHFFFAOYSA-N
MW150.05 g/mol
LogP2.88
Rot. Bonds4

About CID 174083953

CID 174083953 (PubChem CID 174083953) has the molecular formula C9H17BN and a molecular weight of 150.05 g/mol.

Molecular Properties

Compound NameCID 174083953
PubChem CID174083953
Molecular FormulaC9H17BN
Molecular Weight150.05 g/mol
Exact Mass150.15
IUPAC Name—
SMILESC[B]C(C)(C#N)C(C)CCC
InChIInChI=1S/C9H17BN/c1-5-6-8(2)9(3,7-11)10-4/h8H,5-6H2,1-4H3
InChIKeyYIJGRVHMGMPLEM-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.05
LogP ≤ 52.88
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

2,3-dimethylhexan-2-ylphosphane;hydrobromide
CID 173157513
3,4-dimethylheptane-2,2,3-trithiol
CID 166664706
2-(1-fluorobutyldiazenyl)-2-methylpropanenitrile
CID 90459630
3-hydroxy-3-methyl-2-propylpentanenitrile
CID 79412188
2-(2-cyanobutan-2-yldiazenyl)pentanenitrile
CID 139813830
trichloro(2,3-dimethylhexan-2-yl)silane
CID 170850505
2-chloro-2,3-dimethylhexane;cyclohexane
CID 175373008
2,3-dimethylhexan-2-ylphosphanium tetrafluoroborate
CID 87195673
6-hydroxy-3-methylnonanenitrile
CID 174261450
2-fluoro-2,3-dimethylhexan-1-amine
CID 107889779
2,5-dimethyl-2-propylheptanenitrile
CID 176966575
2-ethyl-2,3-dimethyl-N-propylhexan-1-amine
CID 107897400

Frequently Asked Questions

What is the IUPAC name of CID 174083953?
The IUPAC name of CID 174083953 (CID 174083953) is not available.
What is the SMILES notation for CID 174083953?
The canonical SMILES for CID 174083953 is C[B]C(C)(C#N)C(C)CCC.
What is the InChIKey of CID 174083953?
The InChIKey is YIJGRVHMGMPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BN/c1-5-6-8(2)9(3,7-11)10-4/h8H,5-6H2,1-4H3.
What are the key properties of CID 174083953?
CID 174083953 has a molecular weight of 150.05 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174083953 is sourced from PubChem (CID 174083953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).