(2-bromophenyl)-(1,4-diazepan-1-yl)methanone

C12H15BrN2O — CID 16771837

IUPAC(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C12H15BrN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
InChIKeyZIKWQWGMVZCBOT-UHFFFAOYSA-N
MW283.17 g/mol
LogP1.88
Rot. Bonds1

About (2-bromophenyl)-(1,4-diazepan-1-yl)methanone

(2-bromophenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 16771837) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is (2-bromophenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID16771837
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C12H15BrN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
InChIKeyZIKWQWGMVZCBOT-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone
CID 122147503
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
2-(piperazine-1-carbonyl)benzoyl chloride
CID 82511837
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-bromophenyl)-(1,4-diazepan-1-yl)methanone (CID 16771837) is (2-bromophenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(1,4-diazepan-1-yl)methanone is O=C(c1ccccc1Br)N1CCCNCC1.
What is the InChIKey of (2-bromophenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is ZIKWQWGMVZCBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2.
What are the key properties of (2-bromophenyl)-(1,4-diazepan-1-yl)methanone?
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 283.17 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 16771837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).