N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

C12H14BrN3O — CID 91902331

IUPACN-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1ccccc1Br)C1=NCCCCN1
InChIInChI=1S/C12H14BrN3O/c13-9-5-1-2-6-10(9)16-12(17)11-14-7-3-4-8-15-11/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H,16,17)
InChIKeyGOAUPMHQTFQLOV-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.17
Rot. Bonds2

About N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902331) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902331
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC NameN-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1ccccc1Br)C1=NCCCCN1
InChIInChI=1S/C12H14BrN3O/c13-9-5-1-2-6-10(9)16-12(17)11-14-7-3-4-8-15-11/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H,16,17)
InChIKeyGOAUPMHQTFQLOV-UHFFFAOYSA-N
XLogP2.17
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyphenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901916
N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902345
N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902357
N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902311
N-(4-hydroxy-2-methylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902034
N-(2-bromophenyl)pyridine-4-carboxamide
CID 882176
N-cyclopropyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902386
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
CID 91902040
N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902044
N-(2-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532862
N-(2-bromophenyl)piperidine-2-carboxamide
CID 18071832
N-(2-bromophenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 43325607

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902331) is N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(Nc1ccccc1Br)C1=NCCCCN1.
What is the InChIKey of N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is GOAUPMHQTFQLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-9-5-1-2-6-10(9)16-12(17)11-14-7-3-4-8-15-11/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H,16,17).
What are the key properties of N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 296.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).