1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine

C15H18N2O4 — CID 139939427

IUPAC1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
SMILESCOC(C)OC.O=[N+]([O-])c1cccc(-c2ccncc2)c1
InChIInChI=1S/C11H8N2O2.C4H10O2/c14-13(15)11-3-1-2-10(8-11)9-4-6-12-7-5-9;1-4(5-2)6-3/h1-8H;4H,1-3H3
InChIKeyNCKRZQNIHWEIRW-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.28
Rot. Bonds4

About 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine

1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine (PubChem CID 139939427) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine.

Molecular Properties

Compound Name1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
PubChem CID139939427
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
SMILESCOC(C)OC.O=[N+]([O-])c1cccc(-c2ccncc2)c1
InChIInChI=1S/C11H8N2O2.C4H10O2/c14-13(15)11-3-1-2-10(8-11)9-4-6-12-7-5-9;1-4(5-2)6-3/h1-8H;4H,1-3H3
InChIKeyNCKRZQNIHWEIRW-UHFFFAOYSA-N
XLogP3.28
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.28
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'}

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Related Compounds

nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-[5-methyl-3-(3-nitrophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037254
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
CID 66469823
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine?
The IUPAC name of 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine (CID 139939427) is 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine.
What is the SMILES notation for 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine?
The canonical SMILES for 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine is COC(C)OC.O=[N+]([O-])c1cccc(-c2ccncc2)c1.
What is the InChIKey of 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine?
The InChIKey is NCKRZQNIHWEIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2.C4H10O2/c14-13(15)11-3-1-2-10(8-11)9-4-6-12-7-5-9;1-4(5-2)6-3/h1-8H;4H,1-3H3.
What are the key properties of 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine?
1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine has a molecular weight of 290.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine is sourced from PubChem (CID 139939427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).