1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene

C14H17NO5 — CID 57421469

IUPAC1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene
SMILESCCOC(C#Cc1ccc([N+](=O)[O-])cc1OC)OCC
InChIInChI=1S/C14H17NO5/c1-4-19-14(20-5-2)9-7-11-6-8-12(15(16)17)10-13(11)18-3/h6,8,10,14H,4-5H2,1-3H3
InChIKeyMNDUWLHEQUNAAT-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.35
Rot. Bonds6

About 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene

1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene (PubChem CID 57421469) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene
PubChem CID57421469
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene
SMILESCCOC(C#Cc1ccc([N+](=O)[O-])cc1OC)OCC
InChIInChI=1S/C14H17NO5/c1-4-19-14(20-5-2)9-7-11-6-8-12(15(16)17)10-13(11)18-3/h6,8,10,14H,4-5H2,1-3H3
InChIKeyMNDUWLHEQUNAAT-UHFFFAOYSA-N
XLogP2.35
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
2-methoxy-4-nitrobenzenethiol
CID 22148741
2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
CID 125486779
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene (CID 57421469) is 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene is CCOC(C#Cc1ccc([N+](=O)[O-])cc1OC)OCC.
What is the InChIKey of 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene?
The InChIKey is MNDUWLHEQUNAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-19-14(20-5-2)9-7-11-6-8-12(15(16)17)10-13(11)18-3/h6,8,10,14H,4-5H2,1-3H3.
What are the key properties of 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene?
1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene has a molecular weight of 279.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 57421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).