N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide

C12H16BrNO — CID 115193571

IUPACN-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide
SMILESCc1cc(C)c(C)c(CNC(=O)Br)c1C
InChIInChI=1S/C12H16BrNO/c1-7-5-8(2)10(4)11(9(7)3)6-14-12(13)15/h5H,6H2,1-4H3,(H,14,15)
InChIKeySXPIEMKHTYXFSZ-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.52
Rot. Bonds2

About N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide

N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide (PubChem CID 115193571) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide
PubChem CID115193571
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide
SMILESCc1cc(C)c(C)c(CNC(=O)Br)c1C
InChIInChI=1S/C12H16BrNO/c1-7-5-8(2)10(4)11(9(7)3)6-14-12(13)15/h5H,6H2,1-4H3,(H,14,15)
InChIKeySXPIEMKHTYXFSZ-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115162496
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970
2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265
3-amino-2-methyl-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115153649
2-(propan-2-ylamino)-N-[(2,3,5,6-tetramethylphenyl)methyl]acetamide
CID 115158228
1-(hydroxymethyl)-N-[(2,3,5,6-tetramethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115182238
3-cyano-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115173755
2-[(2,3,5,6-tetramethylphenyl)methylamino]acetic acid
CID 82494307
3-amino-N-[(2,3,5,6-tetramethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161513
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
CID 115193611
2-chloro-N-[2-(2,3,5,6-tetramethylphenyl)ethyl]acetamide
CID 115162114
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide?
The IUPAC name of N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide (CID 115193571) is N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide.
What is the SMILES notation for N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide?
The canonical SMILES for N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide is Cc1cc(C)c(C)c(CNC(=O)Br)c1C.
What is the InChIKey of N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide?
The InChIKey is SXPIEMKHTYXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-7-5-8(2)10(4)11(9(7)3)6-14-12(13)15/h5H,6H2,1-4H3,(H,14,15).
What are the key properties of N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide?
N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide has a molecular weight of 270.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).