CID 174040072

C9H8BBrN2 — CID 174040072

IUPAC—
SMILES[B]c1cn(CC)c2cc(Br)ncc12
InChIInChI=1S/C9H8BBrN2/c1-2-13-5-7(10)6-4-12-9(11)3-8(6)13/h3-5H,2H2,1H3
InChIKeyAIWXPCJSPOHHRA-UHFFFAOYSA-N
MW234.89 g/mol
LogP1.61
Rot. Bonds1

About CID 174040072

CID 174040072 (PubChem CID 174040072) has the molecular formula C9H8BBrN2 and a molecular weight of 234.89 g/mol.

Molecular Properties

Compound NameCID 174040072
PubChem CID174040072
Molecular FormulaC9H8BBrN2
Molecular Weight234.89 g/mol
Exact Mass234.00
IUPAC Name—
SMILES[B]c1cn(CC)c2cc(Br)ncc12
InChIInChI=1S/C9H8BBrN2/c1-2-13-5-7(10)6-4-12-9(11)3-8(6)13/h3-5H,2H2,1H3
InChIKeyAIWXPCJSPOHHRA-UHFFFAOYSA-N
XLogP1.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.89
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-1-methyl-1H-indole
CID 285757
2-(4-Bromophenyl)indolizine
CID 346940
6-Bromo-1-methyl-1H-indole
CID 15546854
3-Bromo-1-methyl-1H-indole
CID 13357736
4-Bromo-1-methyl-1H-indole
CID 22558937
3-Bromo-5-azaindole
CID 15692030
7-Bromo-1-methyl-1H-indole
CID 21950069
7-Bromo-1H-pyrrolo(3,2-c)pyridine
CID 44721299
6-bromo-3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-c]pyridine
CID 86724005
5-Bromo-1-ethyl-1H-indole
CID 4383959
6-Bromo-1-methyl-3-pyridin-4-ylindole
CID 44410801
6-Bromo-1-[2-(1-methylpiperidin-2-yl)ethyl]indole
CID 107914208

Frequently Asked Questions

What is the IUPAC name of CID 174040072?
The IUPAC name of CID 174040072 (CID 174040072) is not available.
What is the SMILES notation for CID 174040072?
The canonical SMILES for CID 174040072 is [B]c1cn(CC)c2cc(Br)ncc12.
What is the InChIKey of CID 174040072?
The InChIKey is AIWXPCJSPOHHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BBrN2/c1-2-13-5-7(10)6-4-12-9(11)3-8(6)13/h3-5H,2H2,1H3.
What are the key properties of CID 174040072?
CID 174040072 has a molecular weight of 234.89 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040072 is sourced from PubChem (CID 174040072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).