3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C12H12Cl2NO4- — CID 7022994

IUPAC3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-]
InChIInChI=1S/C12H13Cl2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)/p-1
InChIKeyBGXDBARGFUXUJF-UHFFFAOYSA-M
MW305.14 g/mol
LogP2.70
Rot. Bonds2

About 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 7022994) has the molecular formula C12H12Cl2NO4- and a molecular weight of 305.14 g/mol. Its IUPAC name is 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID7022994
Molecular FormulaC12H12Cl2NO4-
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-]
InChIInChI=1S/C12H13Cl2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)/p-1
InChIKeyBGXDBARGFUXUJF-UHFFFAOYSA-M
XLogP2.70
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 140821715
tert-butyl N-(2-chloro-6-ethyl-4-methylphenyl)carbamate
CID 58892825
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
CID 103387727
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
3-chloro-2,2-dimethyl-N-(2,4,6-trichlorophenyl)propanamide
CID 63679954
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 7022994) is 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-].
What is the InChIKey of 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is BGXDBARGFUXUJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13Cl2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)/p-1.
What are the key properties of 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 305.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 7022994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).