(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile

C15H17N3O5 — CID 701931

IUPAC(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17N3O5/c1-21-14-7-12(13(18(19)20)8-15(14)22-2)11(9-16)10-17-3-5-23-6-4-17/h7-8,10H,3-6H2,1-2H3/b11-10+
InChIKeyPNEBVCBMERHHSZ-ZHACJKMWSA-N
MW319.32 g/mol
LogP1.81
Rot. Bonds5

About (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile

(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile (PubChem CID 701931) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile
PubChem CID701931
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17N3O5/c1-21-14-7-12(13(18(19)20)8-15(14)22-2)11(9-16)10-17-3-5-23-6-4-17/h7-8,10H,3-6H2,1-2H3/b11-10+
InChIKeyPNEBVCBMERHHSZ-ZHACJKMWSA-N
XLogP1.81
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile (CID 701931) is (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile is COc1cc(/C(C#N)=C/N2CCOCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile?
The InChIKey is PNEBVCBMERHHSZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-21-14-7-12(13(18(19)20)8-15(14)22-2)11(9-16)10-17-3-5-23-6-4-17/h7-8,10H,3-6H2,1-2H3/b11-10+.
What are the key properties of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile?
(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile has a molecular weight of 319.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-ylprop-2-enenitrile is sourced from PubChem (CID 701931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).