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

C11H8N2O3 — CID 170475501

IUPAC4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1C#CCC#N
InChIInChI=1S/C11H8N2O3/c1-16-11-6-5-10(13(14)15)8-9(11)4-2-3-7-12/h5-6,8H,3H2,1H3
InChIKeyQCFBUIUFZLKZJO-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.87
Rot. Bonds2

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

4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile (PubChem CID 170475501) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
PubChem CID170475501
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1C#CCC#N
InChIInChI=1S/C11H8N2O3/c1-16-11-6-5-10(13(14)15)8-9(11)4-2-3-7-12/h5-6,8H,3H2,1H3
InChIKeyQCFBUIUFZLKZJO-UHFFFAOYSA-N
XLogP1.87
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
2-(2-methoxy-5-nitrophenyl)ethynyl-trimethylsilane
CID 142387759
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
CID 170475673
2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
CID 170468609
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 11823073
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile (CID 170475501) is 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile is COc1ccc([N+](=O)[O-])cc1C#CCC#N.
What is the InChIKey of 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile?
The InChIKey is QCFBUIUFZLKZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-16-11-6-5-10(13(14)15)8-9(11)4-2-3-7-12/h5-6,8H,3H2,1H3.
What are the key properties of 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile?
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile has a molecular weight of 216.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile is sourced from PubChem (CID 170475501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).