CID 177319664

C5H9BN2 — CID 177319664

IUPAC—
SMILES[H]/N=C(/C=C(\[B])C)CN
InChIInChI=1S/C5H9BN2/c1-4(6)2-5(8)3-7/h2,8H,3,7H2,1H3/b4-2-,8-5-
InChIKeyOQHHFHKDSNIVKA-CFDRCTBLSA-N
MW107.95 g/mol
LogP0.04
Rot. Bonds2

About CID 177319664

CID 177319664 (PubChem CID 177319664) has the molecular formula C5H9BN2 and a molecular weight of 107.95 g/mol.

Molecular Properties

Compound NameCID 177319664
PubChem CID177319664
Molecular FormulaC5H9BN2
Molecular Weight107.95 g/mol
Exact Mass108.09
IUPAC Name—
SMILES[H]/N=C(/C=C(\[B])C)CN
InChIInChI=1S/C5H9BN2/c1-4(6)2-5(8)3-7/h2,8H,3,7H2,1H3/b4-2-,8-5-
InChIKeyOQHHFHKDSNIVKA-CFDRCTBLSA-N
XLogP0.04
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.95
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177319664?
The IUPAC name of CID 177319664 (CID 177319664) is not available.
What is the SMILES notation for CID 177319664?
The canonical SMILES for CID 177319664 is [H]/N=C(/C=C(\[B])C)CN.
What is the InChIKey of CID 177319664?
The InChIKey is OQHHFHKDSNIVKA-CFDRCTBLSA-N. The full InChI is InChI=1S/C5H9BN2/c1-4(6)2-5(8)3-7/h2,8H,3,7H2,1H3/b4-2-,8-5-.
What are the key properties of CID 177319664?
CID 177319664 has a molecular weight of 107.95 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177319664 is sourced from PubChem (CID 177319664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).