tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate

C17H23N3O4Si — CID 23571040

IUPACtert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate
SMILES[H]/N=C(\C#C[Si](C)(C)C)c1cc([N+](=O)[O-])ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O4Si/c1-17(2,3)24-16(21)19-15-8-7-12(20(22)23)11-13(15)14(18)9-10-25(4,5)6/h7-8,11,18H,1-6H3,(H,19,21)/b18-14+
InChIKeyZNOSGAQYLJVYPH-NBVRZTHBSA-N
MW361.47 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate

tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate (PubChem CID 23571040) has the molecular formula C17H23N3O4Si and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate
PubChem CID23571040
Molecular FormulaC17H23N3O4Si
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nametert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate
SMILES[H]/N=C(\C#C[Si](C)(C)C)c1cc([N+](=O)[O-])ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O4Si/c1-17(2,3)24-16(21)19-15-8-7-12(20(22)23)11-13(15)14(18)9-10-25(4,5)6/h7-8,11,18H,1-6H3,(H,19,21)/b18-14+
InChIKeyZNOSGAQYLJVYPH-NBVRZTHBSA-N
XLogP4.19
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
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tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
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tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
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tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
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tert-butyl N-(3-nitroanilino)carbamate
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4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
CID 91123393
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate (CID 23571040) is tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate is [H]/N=C(\C#C[Si](C)(C)C)c1cc([N+](=O)[O-])ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate?
The InChIKey is ZNOSGAQYLJVYPH-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H23N3O4Si/c1-17(2,3)24-16(21)19-15-8-7-12(20(22)23)11-13(15)14(18)9-10-25(4,5)6/h7-8,11,18H,1-6H3,(H,19,21)/b18-14+.
What are the key properties of tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate?
tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate has a molecular weight of 361.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate is sourced from PubChem (CID 23571040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).