ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate

C18H23N3O5 — CID 144568398

IUPACethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(NCC(=O)CC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-5-26-17(23)15(10-19)14-7-6-12(8-16(14)21(24)25)20-11-13(22)9-18(2,3)4/h6-8,15,20H,5,9,11H2,1-4H3
InChIKeyNZWJIQDDBQRPQK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.18
Rot. Bonds8

About ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate

ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate (PubChem CID 144568398) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
PubChem CID144568398
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nameethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(NCC(=O)CC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-5-26-17(23)15(10-19)14-7-6-12(8-16(14)21(24)25)20-11-13(22)9-18(2,3)4/h6-8,15,20H,5,9,11H2,1-4H3
InChIKeyNZWJIQDDBQRPQK-UHFFFAOYSA-N
XLogP3.18
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate (CID 144568398) is ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate is CCOC(=O)C(C#N)c1ccc(NCC(=O)CC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate?
The InChIKey is NZWJIQDDBQRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-5-26-17(23)15(10-19)14-7-6-12(8-16(14)21(24)25)20-11-13(22)9-18(2,3)4/h6-8,15,20H,5,9,11H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate?
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate has a molecular weight of 361.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate is sourced from PubChem (CID 144568398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).