N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide

C11H14BrNO3 — CID 115193611

IUPACN-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
SMILESCOc1cc(C)c(CNC(=O)Br)cc1OC
InChIInChI=1S/C11H14BrNO3/c1-7-4-9(15-2)10(16-3)5-8(7)6-13-11(12)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyLROAYNGFUJNSAY-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.62
Rot. Bonds4

About N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide

N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide (PubChem CID 115193611) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
PubChem CID115193611
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
SMILESCOc1cc(C)c(CNC(=O)Br)cc1OC
InChIInChI=1S/C11H14BrNO3/c1-7-4-9(15-2)10(16-3)5-8(7)6-13-11(12)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyLROAYNGFUJNSAY-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.62
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-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
CID 115192661
1-cyano-N-[(4,5-dimethoxy-2-methylphenyl)methyl]formamide
CID 115172196
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
2-hydroxy-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpropanamide
CID 115178746
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
CID 115176376
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
N-(2-aminoethyl)-2-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 98016358
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110794314
N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride
CID 115194658
2,2,2-trifluoro-N-[(4-methoxy-2,5-dimethylphenyl)methyl]acetamide
CID 115190244
2-(4,5-dimethoxy-2-methylphenyl)acetyl chloride
CID 91113458

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide?
The IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide (CID 115193611) is N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide is COc1cc(C)c(CNC(=O)Br)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide?
The InChIKey is LROAYNGFUJNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7-4-9(15-2)10(16-3)5-8(7)6-13-11(12)14/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide?
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide has a molecular weight of 288.14 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).