tert-butyl N-bromo-N-(4-chlorophenyl)carbamate

C11H13BrClNO2 — CID 87186979

IUPACtert-butyl N-bromo-N-(4-chlorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(Br)c1ccc(Cl)cc1
InChIInChI=1S/C11H13BrClNO2/c1-11(2,3)16-10(15)14(12)9-6-4-8(13)5-7-9/h4-7H,1-3H3
InChIKeyBNXDJNCQAQKKFZ-UHFFFAOYSA-N
MW306.59 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl N-bromo-N-(4-chlorophenyl)carbamate

tert-butyl N-bromo-N-(4-chlorophenyl)carbamate (PubChem CID 87186979) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is tert-butyl N-bromo-N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-bromo-N-(4-chlorophenyl)carbamate
PubChem CID87186979
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Nametert-butyl N-bromo-N-(4-chlorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(Br)c1ccc(Cl)cc1
InChIInChI=1S/C11H13BrClNO2/c1-11(2,3)16-10(15)14(12)9-6-4-8(13)5-7-9/h4-7H,1-3H3
InChIKeyBNXDJNCQAQKKFZ-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66808714
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23074941
tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
CID 91308995
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-bromo-N-(4-chlorophenyl)carbamate?
The IUPAC name of tert-butyl N-bromo-N-(4-chlorophenyl)carbamate (CID 87186979) is tert-butyl N-bromo-N-(4-chlorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-bromo-N-(4-chlorophenyl)carbamate?
The canonical SMILES for tert-butyl N-bromo-N-(4-chlorophenyl)carbamate is CC(C)(C)OC(=O)N(Br)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-bromo-N-(4-chlorophenyl)carbamate?
The InChIKey is BNXDJNCQAQKKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-11(2,3)16-10(15)14(12)9-6-4-8(13)5-7-9/h4-7H,1-3H3.
What are the key properties of tert-butyl N-bromo-N-(4-chlorophenyl)carbamate?
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate has a molecular weight of 306.59 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-bromo-N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 87186979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).