ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate

C21H20N2O2 — CID 175302666

IUPACethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
SMILESCCOC(=O)C(C#N)(CC)Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C21H20N2O2/c1-3-21(14-22,20(24)25-4-2)13-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)23-19/h5-12H,3-4,13H2,1-2H3
InChIKeyYQRRSTVUMJQFMZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.41
Rot. Bonds5

About ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate

ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate (PubChem CID 175302666) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
PubChem CID175302666
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
SMILESCCOC(=O)C(C#N)(CC)Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C21H20N2O2/c1-3-21(14-22,20(24)25-4-2)13-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)23-19/h5-12H,3-4,13H2,1-2H3
InChIKeyYQRRSTVUMJQFMZ-UHFFFAOYSA-N
XLogP4.41
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate
CID 175302661
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
CID 24834676
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate
CID 54342024
ethyl 2-(10-methoxyphenanthridin-6-yl)-2-methylpropanoate
CID 165176439
ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
CID 24747148
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847118
ethyl 2-methyl-2-(2-methylquinolin-4-yl)oxypropanoate
CID 142191892
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate
CID 71594223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate?
The IUPAC name of ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate (CID 175302666) is ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate.
What is the SMILES notation for ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate?
The canonical SMILES for ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate is CCOC(=O)C(C#N)(CC)Cc1nc2ccccc2c2ccccc12.
What is the InChIKey of ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate?
The InChIKey is YQRRSTVUMJQFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-3-21(14-22,20(24)25-4-2)13-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)23-19/h5-12H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate?
ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate has a molecular weight of 332.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate is sourced from PubChem (CID 175302666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).