(E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile

C15H12N4O4 — CID 137283531

IUPAC(E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1cc(/C(N)=C(\C#N)c2ccccn2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12N4O4/c1-23-13-7-9(6-12(15(13)20)19(21)22)14(17)10(8-16)11-4-2-3-5-18-11/h2-7,20H,17H2,1H3/b14-10-
InChIKeyMMGZALZEKWDLIJ-UVTDQMKNSA-N
MW312.29 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile

(E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 137283531) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID137283531
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name(E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1cc(/C(N)=C(\C#N)c2ccccn2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12N4O4/c1-23-13-7-9(6-12(15(13)20)19(21)22)14(17)10(8-16)11-4-2-3-5-18-11/h2-7,20H,17H2,1H3/b14-10-
InChIKeyMMGZALZEKWDLIJ-UVTDQMKNSA-N
XLogP2.05
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
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 (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 137283531) is (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile is COc1cc(/C(N)=C(\C#N)c2ccccn2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is MMGZALZEKWDLIJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-23-13-7-9(6-12(15(13)20)19(21)22)14(17)10(8-16)11-4-2-3-5-18-11/h2-7,20H,17H2,1H3/b14-10-.
What are the key properties of (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 312.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 137283531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).