N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide

C9H7BrN2O2 — CID 115193310

IUPACN-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
SMILESCc1nc2ccc(NC(=O)Br)cc2o1
InChIInChI=1S/C9H7BrN2O2/c1-5-11-7-3-2-6(12-9(10)13)4-8(7)14-5/h2-4H,1H3,(H,12,13)
InChIKeyYPSTYXUABSMOKV-UHFFFAOYSA-N
MW255.07 g/mol
LogP3.06
Rot. Bonds1

About N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide

N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide (PubChem CID 115193310) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
PubChem CID115193310
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC NameN-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
SMILESCc1nc2ccc(NC(=O)Br)cc2o1
InChIInChI=1S/C9H7BrN2O2/c1-5-11-7-3-2-6(12-9(10)13)4-8(7)14-5/h2-4H,1H3,(H,12,13)
InChIKeyYPSTYXUABSMOKV-UHFFFAOYSA-N
XLogP3.06
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 53.06
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

2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115163948
5-bromo-3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)furan-2-carboxamide
CID 87000879
(2R)-2-amino-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842889
2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115179128
3,3,3-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924240
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 110894504
2-[(2-methyl-1,3-benzoxazol-6-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974727
2-methyl-3-(methylamino)-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842897
2,2-dimethyl-N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]propanamide
CID 86921843
2-hydroxy-N-(2-methyl-1,3-benzoxazol-6-yl)-2-phenylacetamide
CID 111536513
4-amino-3,3-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115157214

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide (CID 115193310) is N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide is Cc1nc2ccc(NC(=O)Br)cc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide?
The InChIKey is YPSTYXUABSMOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-5-11-7-3-2-6(12-9(10)13)4-8(7)14-5/h2-4H,1H3,(H,12,13).
What are the key properties of N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide?
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide has a molecular weight of 255.07 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide is sourced from PubChem (CID 115193310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).