4-(4-methoxy-3-nitrophenyl)but-3-enenitrile

C11H10N2O3 — CID 170800367

IUPAC4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
SMILESCOc1ccc(C=CCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-16-11-6-5-9(4-2-3-7-12)8-10(11)13(14)15/h2,4-6,8H,3H2,1H3
InChIKeyVILGBBAUGNQZOY-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.53
Rot. Bonds4

About 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile

4-(4-methoxy-3-nitrophenyl)but-3-enenitrile (PubChem CID 170800367) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
PubChem CID170800367
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
SMILESCOc1ccc(C=CCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-16-11-6-5-9(4-2-3-7-12)8-10(11)13(14)15/h2,4-6,8H,3H2,1H3
InChIKeyVILGBBAUGNQZOY-UHFFFAOYSA-N
XLogP2.53
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene
CID 69347901
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
CID 170800807
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
(E)-2-(4-methoxy-3-nitrophenyl)-N-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]sulfonylethenesulfonamide
CID 57480489
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 173173903
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile (CID 170800367) is 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile is COc1ccc(C=CCC#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile?
The InChIKey is VILGBBAUGNQZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-11-6-5-9(4-2-3-7-12)8-10(11)13(14)15/h2,4-6,8H,3H2,1H3.
What are the key properties of 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile?
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile has a molecular weight of 218.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)but-3-enenitrile is sourced from PubChem (CID 170800367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).