2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile

C13H11N3O2 — CID 70494999

IUPAC2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile
SMILESCOc1n[nH]c2ccc(C=C(C#N)C(C)=O)cc12
InChIInChI=1S/C13H11N3O2/c1-8(17)10(7-14)5-9-3-4-12-11(6-9)13(18-2)16-15-12/h3-6H,1-2H3,(H,15,16)
InChIKeyHDQVVLQLKADAEU-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.07
Rot. Bonds3

About 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile

2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile (PubChem CID 70494999) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile
PubChem CID70494999
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile
SMILESCOc1n[nH]c2ccc(C=C(C#N)C(C)=O)cc12
InChIInChI=1S/C13H11N3O2/c1-8(17)10(7-14)5-9-3-4-12-11(6-9)13(18-2)16-15-12/h3-6H,1-2H3,(H,15,16)
InChIKeyHDQVVLQLKADAEU-UHFFFAOYSA-N
XLogP2.07
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide
CID 67205209
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
CID 91294929
2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide
CID 67207778
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
3-acetyl-1H-indazole-5-carbaldehyde
CID 169168282
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile
CID 167961084
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile
CID 158803726
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile?
The IUPAC name of 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile (CID 70494999) is 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile is COc1n[nH]c2ccc(C=C(C#N)C(C)=O)cc12.
What is the InChIKey of 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile?
The InChIKey is HDQVVLQLKADAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-8(17)10(7-14)5-9-3-4-12-11(6-9)13(18-2)16-15-12/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile?
2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile has a molecular weight of 241.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 70494999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).