CID 169173500

C5H7BN — CID 169173500

IUPAC—
SMILES[B]=C(C)C(C)C#N
InChIInChI=1S/C5H7BN/c1-4(3-7)5(2)6/h4H,1-2H3
InChIKeyCMOJHHJBZMGEJC-UHFFFAOYSA-N
MW91.93 g/mol
LogP0.51
Rot. Bonds1

About CID 169173500

CID 169173500 (PubChem CID 169173500) has the molecular formula C5H7BN and a molecular weight of 91.93 g/mol.

Molecular Properties

Compound NameCID 169173500
PubChem CID169173500
Molecular FormulaC5H7BN
Molecular Weight91.93 g/mol
Exact Mass92.07
IUPAC Name—
SMILES[B]=C(C)C(C)C#N
InChIInChI=1S/C5H7BN/c1-4(3-7)5(2)6/h4H,1-2H3
InChIKeyCMOJHHJBZMGEJC-UHFFFAOYSA-N
XLogP0.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.93
LogP ≤ 50.51
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

3-imino-2-methylbutanenitrile
CID 54304607
2,3-dimethylhex-3-enedinitrile
CID 54127231
5-amino-2-methyl-3,4-dioxohexanenitrile
CID 174439405
2-acetyl-3-methyl-4-oxopentanenitrile
CID 59930332
2-cyano-N-(2-cyanopropanoyl)-N-methylpropanamide
CID 12707168
2-cyano-N'-(3-methylbut-2-en-2-yl)propanimidamide
CID 123441225
butane;2-cyanopropanoic acid
CID 87498788
2-cyanopropanimidoyl cyanide
CID 91120933
hydron;bis(2-methylpropanenitrile)
CID 174938927
2-methylpropanedinitrile
CID 19425
oxalonitrile;tetrakis(propan-2-ol)
CID 175130826
azane;bis(2-methylpropanenitrile)
CID 146171697

Frequently Asked Questions

What is the IUPAC name of CID 169173500?
The IUPAC name of CID 169173500 (CID 169173500) is not available.
What is the SMILES notation for CID 169173500?
The canonical SMILES for CID 169173500 is [B]=C(C)C(C)C#N.
What is the InChIKey of CID 169173500?
The InChIKey is CMOJHHJBZMGEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN/c1-4(3-7)5(2)6/h4H,1-2H3.
What are the key properties of CID 169173500?
CID 169173500 has a molecular weight of 91.93 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169173500 is sourced from PubChem (CID 169173500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).