N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide

C10H10BrNO3 — CID 115193287

IUPACN-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
SMILESCc1cc2c(cc1NC(=O)Br)OCCO2
InChIInChI=1S/C10H10BrNO3/c1-6-4-8-9(15-3-2-14-8)5-7(6)12-10(11)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyBUXOIAWYLYDZBV-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.69
Rot. Bonds1

About N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide

N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide (PubChem CID 115193287) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide.

Molecular Properties

Compound NameN-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
PubChem CID115193287
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC NameN-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
SMILESCc1cc2c(cc1NC(=O)Br)OCCO2
InChIInChI=1S/C10H10BrNO3/c1-6-4-8-9(15-3-2-14-8)5-7(6)12-10(11)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyBUXOIAWYLYDZBV-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 115168904
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
CID 115142184
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 74231193
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenoxypropanamide
CID 110778020

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide?
The IUPAC name of N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide (CID 115193287) is N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide.
What is the SMILES notation for N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide?
The canonical SMILES for N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide is Cc1cc2c(cc1NC(=O)Br)OCCO2.
What is the InChIKey of N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide?
The InChIKey is BUXOIAWYLYDZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6-4-8-9(15-3-2-14-8)5-7(6)12-10(11)13/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide?
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide has a molecular weight of 272.10 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide is sourced from PubChem (CID 115193287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).