6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C10H13BrN2 — CID 115098315

IUPAC6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCC1CNc2cccc(Br)c2NC1
InChIInChI=1S/C10H13BrN2/c1-7-5-12-9-4-2-3-8(11)10(9)13-6-7/h2-4,7,12-13H,5-6H2,1H3
InChIKeyVHJWAOYHVPPWBC-UHFFFAOYSA-N
MW241.13 g/mol
LogP2.92
Rot. Bonds

About 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 115098315) has the molecular formula C10H13BrN2 and a molecular weight of 241.13 g/mol. Its IUPAC name is 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID115098315
Molecular FormulaC10H13BrN2
Molecular Weight241.13 g/mol
Exact Mass240.03
IUPAC Name6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCC1CNc2cccc(Br)c2NC1
InChIInChI=1S/C10H13BrN2/c1-7-5-12-9-4-2-3-8(11)10(9)13-6-7/h2-4,7,12-13H,5-6H2,1H3
InChIKeyVHJWAOYHVPPWBC-UHFFFAOYSA-N
XLogP2.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoxaline
CID 130577854
8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 71742733
7-bromo-3-(difluoromethyl)-2,3-dihydro-1H-indole
CID 84706366
8-bromo-4-ethyl-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115095571
9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 115098272
1-(4-bromo-2,3-dihydro-1H-indol-3-yl)ethanol
CID 117199921
1-(4-bromo-2,3-dihydro-1H-indol-3-yl)ethanamine
CID 117199956
8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79017783
(1aR,7bS)-4-bromo-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]quinoline
CID 124676964
7-bromo-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106986374
8-bromo-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 71295703
3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 115554343

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 115098315) is 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is CC1CNc2cccc(Br)c2NC1.
What is the InChIKey of 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is VHJWAOYHVPPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2/c1-7-5-12-9-4-2-3-8(11)10(9)13-6-7/h2-4,7,12-13H,5-6H2,1H3.
What are the key properties of 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 241.13 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 115098315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).