2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate

C20H34N2O5Si — CID 59030224

IUPAC2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate
SMILESCCC(CC)[Si](C)(C)CCCONC(=O)OCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H34N2O5Si/c1-6-17(7-2)28(4,5)14-10-13-27-21-20(23)26-15-16(3)18-11-8-9-12-19(18)22(24)25/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3,(H,21,23)
InChIKeyNQQICVYGITXSBN-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.64
Rot. Bonds12

About 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate

2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate (PubChem CID 59030224) has the molecular formula C20H34N2O5Si and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate.

Molecular Properties

Compound Name2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate
PubChem CID59030224
Molecular FormulaC20H34N2O5Si
Molecular Weight410.59 g/mol
Exact Mass410.22
IUPAC Name2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate
SMILESCCC(CC)[Si](C)(C)CCCONC(=O)OCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H34N2O5Si/c1-6-17(7-2)28(4,5)14-10-13-27-21-20(23)26-15-16(3)18-11-8-9-12-19(18)22(24)25/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3,(H,21,23)
InChIKeyNQQICVYGITXSBN-UHFFFAOYSA-N
XLogP5.64
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
CID 134865784
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
CID 66558232
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate?
The IUPAC name of 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate (CID 59030224) is 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate.
What is the SMILES notation for 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate?
The canonical SMILES for 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate is CCC(CC)[Si](C)(C)CCCONC(=O)OCC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate?
The InChIKey is NQQICVYGITXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5Si/c1-6-17(7-2)28(4,5)14-10-13-27-21-20(23)26-15-16(3)18-11-8-9-12-19(18)22(24)25/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3,(H,21,23).
What are the key properties of 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate?
2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate has a molecular weight of 410.59 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate is sourced from PubChem (CID 59030224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).