(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid

C13H18BrNO2 — CID 71651204

IUPAC(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid
SMILESCc1cc(Br)c(N(C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C13H18BrNO2/c1-8-6-10(14)11(7-9(8)2)15(12(16)17)13(3,4)5/h6-7H,1-5H3,(H,16,17)
InChIKeySRAJGOBWELNPBA-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.35
Rot. Bonds1

About (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid

(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid (PubChem CID 71651204) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid
PubChem CID71651204
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid
SMILESCc1cc(Br)c(N(C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C13H18BrNO2/c1-8-6-10(14)11(7-9(8)2)15(12(16)17)13(3,4)5/h6-7H,1-5H3,(H,16,17)
InChIKeySRAJGOBWELNPBA-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
tert-butyl-(5-hydroxy-2-methylphenyl)carbamic acid
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CID 66589257
(4-bromonaphthalen-1-yl)-tert-butylcarbamic acid
CID 67451727
(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid
CID 118897509
(2-aminophenyl)-tert-butylcarbamic acid
CID 66632268
tert-butyl-(2-chloro-3-fluoro-6-methyl-4-pyridinyl)carbamic acid
CID 175349906
tert-butyl-[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamic acid
CID 67172688
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
CID 137368415
tert-butyl-(4-cyano-2-iodophenyl)carbamic acid
CID 67437854
tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid
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tert-butyl(pyrimidin-5-yl)carbamic acid
CID 155026141

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid?
The IUPAC name of (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid (CID 71651204) is (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid.
What is the SMILES notation for (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid?
The canonical SMILES for (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid is Cc1cc(Br)c(N(C(=O)O)C(C)(C)C)cc1C.
What is the InChIKey of (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid?
The InChIKey is SRAJGOBWELNPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-6-10(14)11(7-9(8)2)15(12(16)17)13(3,4)5/h6-7H,1-5H3,(H,16,17).
What are the key properties of (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid?
(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid has a molecular weight of 300.20 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid is sourced from PubChem (CID 71651204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).