tert-butyl N-(2-formyl-4-nitrophenyl)carbamate

C12H14N2O5 — CID 123945071

IUPACtert-butyl N-(2-formyl-4-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H14N2O5/c1-12(2,3)19-11(16)13-10-5-4-9(14(17)18)6-8(10)7-15/h4-7H,1-3H3,(H,13,16)
InChIKeyZXJKZJZPQAVAAU-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl N-(2-formyl-4-nitrophenyl)carbamate

tert-butyl N-(2-formyl-4-nitrophenyl)carbamate (PubChem CID 123945071) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is tert-butyl N-(2-formyl-4-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-formyl-4-nitrophenyl)carbamate
PubChem CID123945071
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nametert-butyl N-(2-formyl-4-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H14N2O5/c1-12(2,3)19-11(16)13-10-5-4-9(14(17)18)6-8(10)7-15/h4-7H,1-3H3,(H,13,16)
InChIKeyZXJKZJZPQAVAAU-UHFFFAOYSA-N
XLogP2.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-formyl-4-methylphenyl)carbamate
CID 84797412
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate
CID 176729861
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-formyl-4-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-formyl-4-nitrophenyl)carbamate (CID 123945071) is tert-butyl N-(2-formyl-4-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-formyl-4-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-formyl-4-nitrophenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of tert-butyl N-(2-formyl-4-nitrophenyl)carbamate?
The InChIKey is ZXJKZJZPQAVAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(2,3)19-11(16)13-10-5-4-9(14(17)18)6-8(10)7-15/h4-7H,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-(2-formyl-4-nitrophenyl)carbamate?
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate has a molecular weight of 266.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-formyl-4-nitrophenyl)carbamate is sourced from PubChem (CID 123945071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).