tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate

C12H15BrN2O4 — CID 121312564

IUPACtert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-7-5-9(10(15(17)18)6-8(7)13)14-11(16)19-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyHXCMDFLSRHPHKC-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate

tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate (PubChem CID 121312564) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
PubChem CID121312564
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Nametert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-7-5-9(10(15(17)18)6-8(7)13)14-11(16)19-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyHXCMDFLSRHPHKC-UHFFFAOYSA-N
XLogP4.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate (CID 121312564) is tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate is Cc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Br.
What is the InChIKey of tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate?
The InChIKey is HXCMDFLSRHPHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7-5-9(10(15(17)18)6-8(7)13)14-11(16)19-12(2,3)4/h5-6H,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate?
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate has a molecular weight of 331.17 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate is sourced from PubChem (CID 121312564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).