propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate

C14H20N2O6 — CID 71346114

IUPACpropan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate
SMILESCCOc1cc(NC(=O)OC(C)C)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C14H20N2O6/c1-5-20-12-7-10(15-14(17)22-9(3)4)11(16(18)19)8-13(12)21-6-2/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyVOQKVAQOSJRKPG-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.35
Rot. Bonds7

About propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate

propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate (PubChem CID 71346114) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate
PubChem CID71346114
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Namepropan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate
SMILESCCOc1cc(NC(=O)OC(C)C)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C14H20N2O6/c1-5-20-12-7-10(15-14(17)22-9(3)4)11(16(18)19)8-13(12)21-6-2/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyVOQKVAQOSJRKPG-UHFFFAOYSA-N
XLogP3.35
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate?
The IUPAC name of propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate (CID 71346114) is propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate.
What is the SMILES notation for propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate?
The canonical SMILES for propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate is CCOc1cc(NC(=O)OC(C)C)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate?
The InChIKey is VOQKVAQOSJRKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-5-20-12-7-10(15-14(17)22-9(3)4)11(16(18)19)8-13(12)21-6-2/h7-9H,5-6H2,1-4H3,(H,15,17).
What are the key properties of propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate?
propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate has a molecular weight of 312.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4,5-diethoxy-2-nitrophenyl)carbamate is sourced from PubChem (CID 71346114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).