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

C13H15BrN2O2 — CID 115194279

IUPACN-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
SMILESCc1nc2ccc(C(C)(C)CNC(=O)Br)cc2o1
InChIInChI=1S/C13H15BrN2O2/c1-8-16-10-5-4-9(6-11(10)18-8)13(2,3)7-15-12(14)17/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyWVDOBERCSTUBEY-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.52
Rot. Bonds3

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

N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide (PubChem CID 115194279) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
PubChem CID115194279
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC NameN-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
SMILESCc1nc2ccc(C(C)(C)CNC(=O)Br)cc2o1
InChIInChI=1S/C13H15BrN2O2/c1-8-16-10-5-4-9(6-11(10)18-8)13(2,3)7-15-12(14)17/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyWVDOBERCSTUBEY-UHFFFAOYSA-N
XLogP3.52
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.52
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

Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
L 697639
CID 60832
L 696229
CID 72352
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
L 696040
CID 131887
BI 99179
CID 51346964
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide (CID 115194279) is N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide is Cc1nc2ccc(C(C)(C)CNC(=O)Br)cc2o1.
What is the InChIKey of N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide?
The InChIKey is WVDOBERCSTUBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-16-10-5-4-9(6-11(10)18-8)13(2,3)7-15-12(14)17/h4-6H,7H2,1-3H3,(H,15,17).
What are the key properties of N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide?
N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide has a molecular weight of 311.18 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).