ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate

C14H16N2O4 — CID 24834676

IUPACethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
SMILESCCOC(=O)C(C#N)(CC)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-3-14(10-15,13(17)20-4-2)9-11-7-5-6-8-12(11)16(18)19/h5-8H,3-4,9H2,1-2H3
InChIKeyUDQOPSBUNAXEOS-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate

ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate (PubChem CID 24834676) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
PubChem CID24834676
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
SMILESCCOC(=O)C(C#N)(CC)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-3-14(10-15,13(17)20-4-2)9-11-7-5-6-8-12(11)16(18)19/h5-8H,3-4,9H2,1-2H3
InChIKeyUDQOPSBUNAXEOS-UHFFFAOYSA-N
XLogP2.62
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
CID 175302666
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CID 103602216
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
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ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
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CID 175273324
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
CID 70036297
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1-nitro-2-(2,2,2-tribromoethyl)benzene
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CID 65020088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate?
The IUPAC name of ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate (CID 24834676) is ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate.
What is the SMILES notation for ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate?
The canonical SMILES for ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate is CCOC(=O)C(C#N)(CC)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate?
The InChIKey is UDQOPSBUNAXEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-14(10-15,13(17)20-4-2)9-11-7-5-6-8-12(11)16(18)19/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate?
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate has a molecular weight of 276.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate is sourced from PubChem (CID 24834676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).