CID 171556444

C10H13BBrNO — CID 171556444

IUPAC—
SMILES[B]C(O)(CC=C)C1C=C(C)C(Br)=CN1
InChIInChI=1S/C10H13BBrNO/c1-3-4-10(11,14)9-5-7(2)8(12)6-13-9/h3,5-6,9,13-14H,1,4H2,2H3
InChIKeyRFBAKENWZADQFV-UHFFFAOYSA-N
MW253.94 g/mol
LogP1.57
Rot. Bonds3

About CID 171556444

CID 171556444 (PubChem CID 171556444) has the molecular formula C10H13BBrNO and a molecular weight of 253.94 g/mol.

Molecular Properties

Compound NameCID 171556444
PubChem CID171556444
Molecular FormulaC10H13BBrNO
Molecular Weight253.94 g/mol
Exact Mass253.03
IUPAC Name—
SMILES[B]C(O)(CC=C)C1C=C(C)C(Br)=CN1
InChIInChI=1S/C10H13BBrNO/c1-3-4-10(11,14)9-5-7(2)8(12)6-13-9/h3,5-6,9,13-14H,1,4H2,2H3
InChIKeyRFBAKENWZADQFV-UHFFFAOYSA-N
XLogP1.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171556444?
The IUPAC name of CID 171556444 (CID 171556444) is not available.
What is the SMILES notation for CID 171556444?
The canonical SMILES for CID 171556444 is [B]C(O)(CC=C)C1C=C(C)C(Br)=CN1.
What is the InChIKey of CID 171556444?
The InChIKey is RFBAKENWZADQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BBrNO/c1-3-4-10(11,14)9-5-7(2)8(12)6-13-9/h3,5-6,9,13-14H,1,4H2,2H3.
What are the key properties of CID 171556444?
CID 171556444 has a molecular weight of 253.94 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171556444 is sourced from PubChem (CID 171556444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).