N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide

C9H9BrClNO2 — CID 115193549

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
SMILESCOc1ccc(Cl)cc1CNC(=O)Br
InChIInChI=1S/C9H9BrClNO2/c1-14-8-3-2-7(11)4-6(8)5-12-9(10)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyJSKGBZQQNBQMPV-UHFFFAOYSA-N
MW278.53 g/mol
LogP2.95
Rot. Bonds3

About N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide

N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide (PubChem CID 115193549) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
PubChem CID115193549
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
SMILESCOc1ccc(Cl)cc1CNC(=O)Br
InChIInChI=1S/C9H9BrClNO2/c1-14-8-3-2-7(11)4-6(8)5-12-9(10)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyJSKGBZQQNBQMPV-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(ethylamino)acetamide
CID 115157863
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119735604
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 112841991
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193602
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
N-[(5-chloro-2-methoxyphenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110793485
N-[(5-chloro-2-methoxyphenyl)methyl]-4-methylsulfinylbenzamide
CID 167835973

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide (CID 115193549) is N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide is COc1ccc(Cl)cc1CNC(=O)Br.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide?
The InChIKey is JSKGBZQQNBQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-14-8-3-2-7(11)4-6(8)5-12-9(10)13/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide?
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide has a molecular weight of 278.53 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).