CID 59112173

C8H15BrNO — CID 59112173

IUPAC—
SMILESCC1(C)CC(Br)C(C)(C)N1[O]
InChIInChI=1S/C8H15BrNO/c1-7(2)5-6(9)8(3,4)10(7)11/h6H,5H2,1-4H3
InChIKeyNIFQJTSFXNBRPD-UHFFFAOYSA-N
MW221.12 g/mol
LogP2.36
Rot. Bonds

About CID 59112173

CID 59112173 (PubChem CID 59112173) has the molecular formula C8H15BrNO and a molecular weight of 221.12 g/mol.

Molecular Properties

Compound NameCID 59112173
PubChem CID59112173
Molecular FormulaC8H15BrNO
Molecular Weight221.12 g/mol
Exact Mass220.03
IUPAC Name—
SMILESCC1(C)CC(Br)C(C)(C)N1[O]
InChIInChI=1S/C8H15BrNO/c1-7(2)5-6(9)8(3,4)10(7)11/h6H,5H2,1-4H3
InChIKeyNIFQJTSFXNBRPD-UHFFFAOYSA-N
XLogP2.36
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59112173?
The IUPAC name of CID 59112173 (CID 59112173) is not available.
What is the SMILES notation for CID 59112173?
The canonical SMILES for CID 59112173 is CC1(C)CC(Br)C(C)(C)N1[O].
What is the InChIKey of CID 59112173?
The InChIKey is NIFQJTSFXNBRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrNO/c1-7(2)5-6(9)8(3,4)10(7)11/h6H,5H2,1-4H3.
What are the key properties of CID 59112173?
CID 59112173 has a molecular weight of 221.12 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59112173 is sourced from PubChem (CID 59112173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).