propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate

C15H22N2O6 — CID 13421472

IUPACpropan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate
SMILESCCOc1cc(N(C)C(=O)OC(C)C)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C15H22N2O6/c1-6-21-13-9-11(16(5)15(18)23-10(3)4)8-12(17(19)20)14(13)22-7-2/h8-10H,6-7H2,1-5H3
InChIKeySJZPLGRNRNUMEY-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.37
Rot. Bonds7

About propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate

propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate (PubChem CID 13421472) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate
PubChem CID13421472
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namepropan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate
SMILESCCOc1cc(N(C)C(=O)OC(C)C)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C15H22N2O6/c1-6-21-13-9-11(16(5)15(18)23-10(3)4)8-12(17(19)20)14(13)22-7-2/h8-10H,6-7H2,1-5H3
InChIKeySJZPLGRNRNUMEY-UHFFFAOYSA-N
XLogP3.37
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
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'}

Analyze propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845508
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845510
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate?
The IUPAC name of propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate (CID 13421472) is propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate is CCOc1cc(N(C)C(=O)OC(C)C)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate?
The InChIKey is SJZPLGRNRNUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-6-21-13-9-11(16(5)15(18)23-10(3)4)8-12(17(19)20)14(13)22-7-2/h8-10H,6-7H2,1-5H3.
What are the key properties of propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate?
propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate has a molecular weight of 326.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate is sourced from PubChem (CID 13421472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).