tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate

C17H24BrN3O4 — CID 113267947

IUPACtert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)20-12-6-4-11(5-7-12)19-15-10-13(21(23)24)8-9-14(15)18/h8-12,19H,4-7H2,1-3H3,(H,20,22)
InChIKeyDULXFPQLYGWVKW-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate

tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate (PubChem CID 113267947) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
PubChem CID113267947
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Nametert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)20-12-6-4-11(5-7-12)19-15-10-13(21(23)24)8-9-14(15)18/h8-12,19H,4-7H2,1-3H3,(H,20,22)
InChIKeyDULXFPQLYGWVKW-UHFFFAOYSA-N
XLogP4.61
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
CID 126737357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate (CID 113267947) is tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2cc([N+](=O)[O-])ccc2Br)CC1.
What is the InChIKey of tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate?
The InChIKey is DULXFPQLYGWVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)20-12-6-4-11(5-7-12)19-15-10-13(21(23)24)8-9-14(15)18/h8-12,19H,4-7H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate has a molecular weight of 414.30 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 113267947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).