4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide

C12H13BrN2O2 — CID 126828005

IUPAC4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC2(Br)CC2)cc1
InChIInChI=1S/C12H13BrN2O2/c13-12(5-6-12)7-15-11(17)9-3-1-8(2-4-9)10(14)16/h1-4H,5-7H2,(H2,14,16)(H,15,17)
InChIKeyBUPVIJSJPHOUSM-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.44
Rot. Bonds4

About 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide

4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide (PubChem CID 126828005) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide
PubChem CID126828005
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC2(Br)CC2)cc1
InChIInChI=1S/C12H13BrN2O2/c13-12(5-6-12)7-15-11(17)9-3-1-8(2-4-9)10(14)16/h1-4H,5-7H2,(H2,14,16)(H,15,17)
InChIKeyBUPVIJSJPHOUSM-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzene-1,4-dicarboxamide
CID 107302150
4-N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]benzene-1,4-dicarboxamide
CID 119129641
4-bromo-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445424
4-N-[(4-phenylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide
CID 20978143
4-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzene-1,4-dicarboxamide
CID 65123811
4-N-(2,2-diaminoethyl)benzene-1,4-dicarboxamide
CID 172799117
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
4-N-(2-chloroprop-2-enyl)benzene-1,4-dicarboxamide
CID 115636455
4-bromo-N-[[1-(methylaminomethyl)cyclopropyl]methyl]benzamide
CID 115267378
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119615
4-(carbamoylamino)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80708473
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide (CID 126828005) is 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NCC2(Br)CC2)cc1.
What is the InChIKey of 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide?
The InChIKey is BUPVIJSJPHOUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-12(5-6-12)7-15-11(17)9-3-1-8(2-4-9)10(14)16/h1-4H,5-7H2,(H2,14,16)(H,15,17).
What are the key properties of 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide?
4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 297.15 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 126828005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).