tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid

C16H21N3O5 — CID 90342946

IUPACtert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C)(C)COc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C16H21N3O5/c1-15(2,3)18(14(20)21)16(4,5)10-24-13-8-6-7-12(19(22)23)11(13)9-17/h6-8H,10H2,1-5H3,(H,20,21)
InChIKeyQIQSPMLYSBQCFA-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid

tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid (PubChem CID 90342946) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid
PubChem CID90342946
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nametert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C)(C)COc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C16H21N3O5/c1-15(2,3)18(14(20)21)16(4,5)10-24-13-8-6-7-12(19(22)23)11(13)9-17/h6-8H,10H2,1-5H3,(H,20,21)
InChIKeyQIQSPMLYSBQCFA-UHFFFAOYSA-N
XLogP3.40
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.40
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

tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
CID 66747214
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
CID 174965302
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
CID 96997803
tert-butyl 2-(2-amino-3-nitrophenoxy)acetate
CID 86067567

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid (CID 90342946) is tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(C)(C)COc1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid?
The InChIKey is QIQSPMLYSBQCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-15(2,3)18(14(20)21)16(4,5)10-24-13-8-6-7-12(19(22)23)11(13)9-17/h6-8H,10H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid?
tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid has a molecular weight of 335.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 90342946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).