tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate

C16H20BrN5O5 — CID 175492644

IUPACtert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)Nc1nc2c([N+](=O)[O-])cc(Br)cc2[nH]1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrN5O5/c1-8(21(5)15(24)27-16(2,3)4)13(23)20-14-18-10-6-9(17)7-11(22(25)26)12(10)19-14/h6-8H,1-5H3,(H2,18,19,20,23)
InChIKeyYEIOEFMCNOGMIR-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 175492644) has the molecular formula C16H20BrN5O5 and a molecular weight of 442.27 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID175492644
Molecular FormulaC16H20BrN5O5
Molecular Weight442.27 g/mol
Exact Mass441.06
IUPAC Nametert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)Nc1nc2c([N+](=O)[O-])cc(Br)cc2[nH]1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrN5O5/c1-8(21(5)15(24)27-16(2,3)4)13(23)20-14-18-10-6-9(17)7-11(22(25)26)12(10)19-14/h6-8H,1-5H3,(H2,18,19,20,23)
InChIKeyYEIOEFMCNOGMIR-UHFFFAOYSA-N
XLogP3.43
TPSA130.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 175492644) is tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)Nc1nc2c([N+](=O)[O-])cc(Br)cc2[nH]1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YEIOEFMCNOGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O5/c1-8(21(5)15(24)27-16(2,3)4)13(23)20-14-18-10-6-9(17)7-11(22(25)26)12(10)19-14/h6-8H,1-5H3,(H2,18,19,20,23).
What are the key properties of tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 442.27 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-bromo-4-nitro-1H-benzimidazol-2-yl)amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175492644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).