CID 177186573

C5H7BN — CID 177186573

IUPAC—
SMILESCC1=C(C)N=C[B]1
InChIInChI=1S/C5H7BN/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChIKeyKEADRRDQJAYXHB-UHFFFAOYSA-N
MW91.93 g/mol
LogP0.98
Rot. Bonds

About CID 177186573

CID 177186573 (PubChem CID 177186573) has the molecular formula C5H7BN and a molecular weight of 91.93 g/mol.

Molecular Properties

Compound NameCID 177186573
PubChem CID177186573
Molecular FormulaC5H7BN
Molecular Weight91.93 g/mol
Exact Mass92.07
IUPAC Name—
SMILESCC1=C(C)N=C[B]1
InChIInChI=1S/C5H7BN/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChIKeyKEADRRDQJAYXHB-UHFFFAOYSA-N
XLogP0.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.93
LogP ≤ 50.98
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 177186573?
The IUPAC name of CID 177186573 (CID 177186573) is not available.
What is the SMILES notation for CID 177186573?
The canonical SMILES for CID 177186573 is CC1=C(C)N=C[B]1.
What is the InChIKey of CID 177186573?
The InChIKey is KEADRRDQJAYXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN/c1-4-5(2)7-3-6-4/h3H,1-2H3.
What are the key properties of CID 177186573?
CID 177186573 has a molecular weight of 91.93 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177186573 is sourced from PubChem (CID 177186573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).