1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate

C21H28N2O6 — CID 177352300

IUPAC1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
SMILESC#Cc1c2c(cc([N+](=O)[O-])c1C(C)OC(=O)N(CCC)CCCCCC)OCO2
InChIInChI=1S/C21H28N2O6/c1-5-8-9-10-12-22(11-6-2)21(24)29-15(4)19-16(7-3)20-18(27-14-28-20)13-17(19)23(25)26/h3,13,15H,5-6,8-12,14H2,1-2,4H3
InChIKeyGKFZOHWJRCDZIB-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.79
Rot. Bonds10

About 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate

1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate (PubChem CID 177352300) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate.

Molecular Properties

Compound Name1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
PubChem CID177352300
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
SMILESC#Cc1c2c(cc([N+](=O)[O-])c1C(C)OC(=O)N(CCC)CCCCCC)OCO2
InChIInChI=1S/C21H28N2O6/c1-5-8-9-10-12-22(11-6-2)21(24)29-15(4)19-16(7-3)20-18(27-14-28-20)13-17(19)23(25)26/h3,13,15H,5-6,8-12,14H2,1-2,4H3
InChIKeyGKFZOHWJRCDZIB-UHFFFAOYSA-N
XLogP4.79
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
CID 177352342
1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352415
1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
CID 177352398
1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352412
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
CID 16751769
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate?
The IUPAC name of 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate (CID 177352300) is 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate.
What is the SMILES notation for 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate?
The canonical SMILES for 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate is C#Cc1c2c(cc([N+](=O)[O-])c1C(C)OC(=O)N(CCC)CCCCCC)OCO2.
What is the InChIKey of 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate?
The InChIKey is GKFZOHWJRCDZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-5-8-9-10-12-22(11-6-2)21(24)29-15(4)19-16(7-3)20-18(27-14-28-20)13-17(19)23(25)26/h3,13,15H,5-6,8-12,14H2,1-2,4H3.
What are the key properties of 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate?
1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate has a molecular weight of 404.46 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate is sourced from PubChem (CID 177352300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).