CID 174019372

C13H22BN — CID 174019372

IUPAC—
SMILES[B]C(CC=C)(CCC)CC(C)(C#N)CC
InChIInChI=1S/C13H22BN/c1-5-8-13(14,9-6-2)10-12(4,7-3)11-15/h5H,1,6-10H2,2-4H3
InChIKeyDTJPCQVGERTGDG-UHFFFAOYSA-N
MW203.14 g/mol
LogP4.02
Rot. Bonds7

About CID 174019372

CID 174019372 (PubChem CID 174019372) has the molecular formula C13H22BN and a molecular weight of 203.14 g/mol.

Molecular Properties

Compound NameCID 174019372
PubChem CID174019372
Molecular FormulaC13H22BN
Molecular Weight203.14 g/mol
Exact Mass203.18
IUPAC Name—
SMILES[B]C(CC=C)(CCC)CC(C)(C#N)CC
InChIInChI=1S/C13H22BN/c1-5-8-13(14,9-6-2)10-12(4,7-3)11-15/h5H,1,6-10H2,2-4H3
InChIKeyDTJPCQVGERTGDG-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2-ethyl-2-methylhexanenitrile
CID 57197936
4-methyl-4-propylhept-1-ene
CID 139926982
2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
CID 137470419
2,2-bis(prop-2-enyl)heptanenitrile
CID 87904800
4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile
CID 57300447
2,2-dimethylpent-4-enenitrile;ethane
CID 144998306
(2R)-2,5-dimethyl-2-prop-2-enylhex-4-enenitrile
CID 89307025
2-methyl-2-(prop-2-enylamino)pentanenitrile
CID 62354657
2-(methoxymethyl)-2-methylpentanenitrile
CID 139652436
4,5-bis(prop-2-enyl)-5-propylocta-1,7-dien-4-amine
CID 87405810
2-ethyl-2-methylpent-4-ynenitrile
CID 130513645

Frequently Asked Questions

What is the IUPAC name of CID 174019372?
The IUPAC name of CID 174019372 (CID 174019372) is not available.
What is the SMILES notation for CID 174019372?
The canonical SMILES for CID 174019372 is [B]C(CC=C)(CCC)CC(C)(C#N)CC.
What is the InChIKey of CID 174019372?
The InChIKey is DTJPCQVGERTGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN/c1-5-8-13(14,9-6-2)10-12(4,7-3)11-15/h5H,1,6-10H2,2-4H3.
What are the key properties of CID 174019372?
CID 174019372 has a molecular weight of 203.14 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174019372 is sourced from PubChem (CID 174019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).