tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H32Br2Cl2N4O10 — CID 175754843

IUPACtert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H20BrClN2O6.C11H12BrClN2O4/c1-15(2,3)25-13(21)19(14(22)26-16(4,5)6)10-8-7-9(17)11(18)12(10)20(23)24;1-11(2,3)19-10(16)14-7-5-4-6(12)8(13)9(7)15(17)18/h7-8H,1-6H3;4-5H,1-3H3,(H,14,16)
InChIKeyBRLPPPOUYVOUEU-UHFFFAOYSA-N
MW803.28 g/mol
LogP10.05
Rot. Bonds4

About tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175754843) has the molecular formula C27H32Br2Cl2N4O10 and a molecular weight of 803.28 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID175754843
Molecular FormulaC27H32Br2Cl2N4O10
Molecular Weight803.28 g/mol
Exact Mass799.99
IUPAC Nametert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H20BrClN2O6.C11H12BrClN2O4/c1-15(2,3)25-13(21)19(14(22)26-16(4,5)6)10-8-7-9(17)11(18)12(10)20(23)24;1-11(2,3)19-10(16)14-7-5-4-6(12)8(13)9(7)15(17)18/h7-8H,1-6H3;4-5H,1-3H3,(H,14,16)
InChIKeyBRLPPPOUYVOUEU-UHFFFAOYSA-N
XLogP10.05
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.28
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate
CID 162524603
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 167731486
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175754843) is tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(Br)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BRLPPPOUYVOUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O6.C11H12BrClN2O4/c1-15(2,3)25-13(21)19(14(22)26-16(4,5)6)10-8-7-9(17)11(18)12(10)20(23)24;1-11(2,3)19-10(16)14-7-5-4-6(12)8(13)9(7)15(17)18/h7-8H,1-6H3;4-5H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 803.28 g/mol, XLogP of 10.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175754843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).