CID 87607801

C8H13BN — CID 87607801

IUPAC—
SMILESCCC1(C)C=CC=CN1.[B]
InChIInChI=1S/C8H13N.B/c1-3-8(2)6-4-5-7-9-8;/h4-7,9H,3H2,1-2H3;
InChIKeyRHSJDUKZCJUDQF-UHFFFAOYSA-N
MW134.01 g/mol
LogP1.45
Rot. Bonds1

About CID 87607801

CID 87607801 (PubChem CID 87607801) has the molecular formula C8H13BN and a molecular weight of 134.01 g/mol.

Molecular Properties

Compound NameCID 87607801
PubChem CID87607801
Molecular FormulaC8H13BN
Molecular Weight134.01 g/mol
Exact Mass134.11
IUPAC Name—
SMILESCCC1(C)C=CC=CN1.[B]
InChIInChI=1S/C8H13N.B/c1-3-8(2)6-4-5-7-9-8;/h4-7,9H,3H2,1-2H3;
InChIKeyRHSJDUKZCJUDQF-UHFFFAOYSA-N
XLogP1.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.01
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 87607801?
The IUPAC name of CID 87607801 (CID 87607801) is not available.
What is the SMILES notation for CID 87607801?
The canonical SMILES for CID 87607801 is CCC1(C)C=CC=CN1.[B].
What is the InChIKey of CID 87607801?
The InChIKey is RHSJDUKZCJUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.B/c1-3-8(2)6-4-5-7-9-8;/h4-7,9H,3H2,1-2H3;.
What are the key properties of CID 87607801?
CID 87607801 has a molecular weight of 134.01 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87607801 is sourced from PubChem (CID 87607801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).