CID 174081816

C5H11BN — CID 174081816

IUPAC—
SMILES[B]=C(CC)N(C)C
InChIInChI=1S/C5H11BN/c1-4-5(6)7(2)3/h4H2,1-3H3
InChIKeyPGGKRGWMFAQYFU-UHFFFAOYSA-N
MW95.96 g/mol
LogP0.26
Rot. Bonds2

About CID 174081816

CID 174081816 (PubChem CID 174081816) has the molecular formula C5H11BN and a molecular weight of 95.96 g/mol.

Molecular Properties

Compound NameCID 174081816
PubChem CID174081816
Molecular FormulaC5H11BN
Molecular Weight95.96 g/mol
Exact Mass96.10
IUPAC Name—
SMILES[B]=C(CC)N(C)C
InChIInChI=1S/C5H11BN/c1-4-5(6)7(2)3/h4H2,1-3H3
InChIKeyPGGKRGWMFAQYFU-UHFFFAOYSA-N
XLogP0.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.96
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174081816?
The IUPAC name of CID 174081816 (CID 174081816) is not available.
What is the SMILES notation for CID 174081816?
The canonical SMILES for CID 174081816 is [B]=C(CC)N(C)C.
What is the InChIKey of CID 174081816?
The InChIKey is PGGKRGWMFAQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BN/c1-4-5(6)7(2)3/h4H2,1-3H3.
What are the key properties of CID 174081816?
CID 174081816 has a molecular weight of 95.96 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174081816 is sourced from PubChem (CID 174081816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).