4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole

C11H11BrN2 — CID 134368016

IUPAC4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole
SMILESBrc1cc2c(c3cn[nH]c13)CCCC2
InChIInChI=1S/C11H11BrN2/c12-10-5-7-3-1-2-4-8(7)9-6-13-14-11(9)10/h5-6H,1-4H2,(H,13,14)
InChIKeyKGNGKMPTHQIHPF-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.20
Rot. Bonds

About 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole

4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole (PubChem CID 134368016) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole.

Molecular Properties

Compound Name4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole
PubChem CID134368016
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole
SMILESBrc1cc2c(c3cn[nH]c13)CCCC2
InChIInChI=1S/C11H11BrN2/c12-10-5-7-3-1-2-4-8(7)9-6-13-14-11(9)10/h5-6H,1-4H2,(H,13,14)
InChIKeyKGNGKMPTHQIHPF-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole?
The IUPAC name of 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole (CID 134368016) is 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole.
What is the SMILES notation for 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole?
The canonical SMILES for 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole is Brc1cc2c(c3cn[nH]c13)CCCC2.
What is the InChIKey of 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole?
The InChIKey is KGNGKMPTHQIHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-10-5-7-3-1-2-4-8(7)9-6-13-14-11(9)10/h5-6H,1-4H2,(H,13,14).
What are the key properties of 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole?
4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole has a molecular weight of 251.13 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7,8,9-tetrahydro-3H-benzo[e]indazole is sourced from PubChem (CID 134368016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).