chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate

C9H9BrClNO3 — CID 164652567

IUPACchloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCCl)ccc1Br
InChIInChI=1S/C9H9BrClNO3/c1-14-8-4-6(2-3-7(8)10)12-9(13)15-5-11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyXKIQFWOFEOWYBM-UHFFFAOYSA-N
MW294.53 g/mol
LogP3.20
Rot. Bonds3

About chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate

chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate (PubChem CID 164652567) has the molecular formula C9H9BrClNO3 and a molecular weight of 294.53 g/mol. Its IUPAC name is chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate.

Molecular Properties

Compound Namechloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
PubChem CID164652567
Molecular FormulaC9H9BrClNO3
Molecular Weight294.53 g/mol
Exact Mass292.95
IUPAC Namechloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCCl)ccc1Br
InChIInChI=1S/C9H9BrClNO3/c1-14-8-4-6(2-3-7(8)10)12-9(13)15-5-11/h2-4H,5H2,1H3,(H,12,13)
InChIKeyXKIQFWOFEOWYBM-UHFFFAOYSA-N
XLogP3.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(4-bromo-3-methoxyphenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119724763
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
N-(4-bromo-3-methoxyphenyl)-2-ethoxyacetamide
CID 79421127
6-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 82867477
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)benzamide
CID 81424344
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
3,5-dibromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 107980534
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(2Z)-N-(4-bromo-3-methoxyphenyl)-2-hydroxyiminoacetamide
CID 86675606

Frequently Asked Questions

What is the IUPAC name of chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate?
The IUPAC name of chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate (CID 164652567) is chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate.
What is the SMILES notation for chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate?
The canonical SMILES for chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate is COc1cc(NC(=O)OCCl)ccc1Br.
What is the InChIKey of chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate?
The InChIKey is XKIQFWOFEOWYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO3/c1-14-8-4-6(2-3-7(8)10)12-9(13)15-5-11/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate?
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate has a molecular weight of 294.53 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate is sourced from PubChem (CID 164652567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).