4-(5-methoxy-2-nitrophenyl)but-3-enenitrile

C11H10N2O3 — CID 170800807

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

About 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile

4-(5-methoxy-2-nitrophenyl)but-3-enenitrile (PubChem CID 170800807) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
PubChem CID170800807
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
SMILESCOc1ccc([N+](=O)[O-])c(C=CCC#N)c1
InChIInChI=1S/C11H10N2O3/c1-16-10-5-6-11(13(14)15)9(8-10)4-2-3-7-12/h2,4-6,8H,3H2,1H3
InChIKeyMZCMBKYNXSONDT-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

(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800303
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile?
The IUPAC name of 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile (CID 170800807) is 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile?
The canonical SMILES for 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile is COc1ccc([N+](=O)[O-])c(C=CCC#N)c1.
What is the InChIKey of 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile?
The InChIKey is MZCMBKYNXSONDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-10-5-6-11(13(14)15)9(8-10)4-2-3-7-12/h2,4-6,8H,3H2,1H3.
What are the key properties of 4-(5-methoxy-2-nitrophenyl)but-3-enenitrile?
4-(5-methoxy-2-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-(5-methoxy-2-nitrophenyl)but-3-enenitrile is sourced from PubChem (CID 170800807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).