CID 161330057

C7H10BBrN — CID 161330057

IUPAC—
SMILESCCN1C=CC=CC1Br.[B]
InChIInChI=1S/C7H10BrN.B/c1-2-9-6-4-3-5-7(9)8;/h3-7H,2H2,1H3;
InChIKeyVLHJIIKAIZJFRY-UHFFFAOYSA-N
MW198.88 g/mol
LogP1.73
Rot. Bonds1

About CID 161330057

CID 161330057 (PubChem CID 161330057) has the molecular formula C7H10BBrN and a molecular weight of 198.88 g/mol.

Molecular Properties

Compound NameCID 161330057
PubChem CID161330057
Molecular FormulaC7H10BBrN
Molecular Weight198.88 g/mol
Exact Mass198.01
IUPAC Name—
SMILESCCN1C=CC=CC1Br.[B]
InChIInChI=1S/C7H10BrN.B/c1-2-9-6-4-3-5-7(9)8;/h3-7H,2H2,1H3;
InChIKeyVLHJIIKAIZJFRY-UHFFFAOYSA-N
XLogP1.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.88
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-hexyl-2H-pyridine
CID 161493012
1-ethyl-2H-pyridin-2-amine;hydrobromide
CID 174660066
1-ethyl-2H-pyridine-2-carbaldehyde
CID 141114392
1-ethyl-2-hexyl-2H-pyridine
CID 151890426
2-cyclohexyl-1-ethyl-2H-pyridine
CID 122439242
2-methyl-1-propyl-2H-pyridine;hydrobromide
CID 174983516
2-bromo-1-ethyl-3-methyl-2H-imidazole
CID 67311346
1-hexyl-2-methyl-2H-pyridine
CID 141126590
1-hexadecyl-2-methyl-2H-pyridine;hydrochloride
CID 174781716
2-(1-pentyl-2H-pyridin-2-yl)acetic acid
CID 162720512
1,3-diethyl-2H-imidazol-2-amine
CID 141155585
2-ethyl-1-methyl-2H-pyridine
CID 141118741

Frequently Asked Questions

What is the IUPAC name of CID 161330057?
The IUPAC name of CID 161330057 (CID 161330057) is not available.
What is the SMILES notation for CID 161330057?
The canonical SMILES for CID 161330057 is CCN1C=CC=CC1Br.[B].
What is the InChIKey of CID 161330057?
The InChIKey is VLHJIIKAIZJFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN.B/c1-2-9-6-4-3-5-7(9)8;/h3-7H,2H2,1H3;.
What are the key properties of CID 161330057?
CID 161330057 has a molecular weight of 198.88 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161330057 is sourced from PubChem (CID 161330057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).