tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate

C13H15N3O4 — CID 11288917

IUPACtert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-13(2,3)20-12(17)15-10(8-14)9-6-4-5-7-11(9)16(18)19/h4-7,10H,1-3H3,(H,15,17)
InChIKeyIDXKRVYABRIGJJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate

tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate (PubChem CID 11288917) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
PubChem CID11288917
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Nametert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-13(2,3)20-12(17)15-10(8-14)9-6-4-5-7-11(9)16(18)19/h4-7,10H,1-3H3,(H,15,17)
InChIKeyIDXKRVYABRIGJJ-UHFFFAOYSA-N
XLogP2.68
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
CID 162021419
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate (CID 11288917) is tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(C#N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate?
The InChIKey is IDXKRVYABRIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(2,3)20-12(17)15-10(8-14)9-6-4-5-7-11(9)16(18)19/h4-7,10H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate?
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate has a molecular weight of 277.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 11288917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).