(4-bromo-2-methylphenyl)-tert-butylcarbamic acid

C12H16BrNO2 — CID 67311856

IUPAC(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
SMILESCc1cc(Br)ccc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H16BrNO2/c1-8-7-9(13)5-6-10(8)14(11(15)16)12(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyPIHDXPHQLFBVRV-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.04
Rot. Bonds1

About (4-bromo-2-methylphenyl)-tert-butylcarbamic acid

(4-bromo-2-methylphenyl)-tert-butylcarbamic acid (PubChem CID 67311856) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
PubChem CID67311856
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
SMILESCc1cc(Br)ccc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H16BrNO2/c1-8-7-9(13)5-6-10(8)14(11(15)16)12(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyPIHDXPHQLFBVRV-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-bromo-2-fluorophenyl)-tert-butylcarbamic acid
CID 66589257
(2-bromo-4,5-dimethylphenyl)-tert-butylcarbamic acid
CID 71651204
tert-butyl-(5-hydroxy-2-methylphenyl)carbamic acid
CID 54066906
4-(4-bromo-N,2-dimethylanilino)benzoic acid
CID 117029334
(4-bromonaphthalen-1-yl)-tert-butylcarbamic acid
CID 67451727
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
CID 137368415
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
[4-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-yl]-tert-butylcarbamic acid
CID 118866602
1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 117028807
(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 130641100
(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid
CID 118897509

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-tert-butylcarbamic acid?
The IUPAC name of (4-bromo-2-methylphenyl)-tert-butylcarbamic acid (CID 67311856) is (4-bromo-2-methylphenyl)-tert-butylcarbamic acid.
What is the SMILES notation for (4-bromo-2-methylphenyl)-tert-butylcarbamic acid?
The canonical SMILES for (4-bromo-2-methylphenyl)-tert-butylcarbamic acid is Cc1cc(Br)ccc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of (4-bromo-2-methylphenyl)-tert-butylcarbamic acid?
The InChIKey is PIHDXPHQLFBVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-7-9(13)5-6-10(8)14(11(15)16)12(2,3)4/h5-7H,1-4H3,(H,15,16).
What are the key properties of (4-bromo-2-methylphenyl)-tert-butylcarbamic acid?
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid has a molecular weight of 286.17 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-tert-butylcarbamic acid is sourced from PubChem (CID 67311856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).