tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate

C11H13N3O5 — CID 163942519

IUPACtert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1N=O
InChIInChI=1S/C11H13N3O5/c1-11(2,3)19-10(15)12-8-5-4-7(14(17)18)6-9(8)13-16/h4-6H,1-3H3,(H,12,15)
InChIKeyRSGAVZYXYYSQSI-UHFFFAOYSA-N
MW267.24 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate

tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate (PubChem CID 163942519) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
PubChem CID163942519
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Nametert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1N=O
InChIInChI=1S/C11H13N3O5/c1-11(2,3)19-10(15)12-8-5-4-7(14(17)18)6-9(8)13-16/h4-6H,1-3H3,(H,12,15)
InChIKeyRSGAVZYXYYSQSI-UHFFFAOYSA-N
XLogP3.34
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
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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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-(4-bromo-2-nitrosophenyl)carbamate
CID 147354820
(4-nitro-2-nitrosophenyl)hydrazine
CID 147552022
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate
CID 23571040
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate?
The IUPAC name of tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate (CID 163942519) is tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1N=O.
What is the InChIKey of tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate?
The InChIKey is RSGAVZYXYYSQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-11(2,3)19-10(15)12-8-5-4-7(14(17)18)6-9(8)13-16/h4-6H,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate?
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate has a molecular weight of 267.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate is sourced from PubChem (CID 163942519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).