ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate

C19H19N3O5 — CID 70527795

IUPACethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(N(C)c2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-4-26-19(23)13(2)27-16-8-6-15(7-9-16)21(3)17-10-5-14(12-20)11-18(17)22(24)25/h5-11,13H,4H2,1-3H3
InChIKeyKORRTOROLARRKI-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate

ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate (PubChem CID 70527795) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
PubChem CID70527795
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Nameethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(N(C)c2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-4-26-19(23)13(2)27-16-8-6-15(7-9-16)21(3)17-10-5-14(12-20)11-18(17)22(24)25/h5-11,13H,4H2,1-3H3
InChIKeyKORRTOROLARRKI-UHFFFAOYSA-N
XLogP3.56
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
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

4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate (CID 70527795) is ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(N(C)c2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate?
The InChIKey is KORRTOROLARRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-4-26-19(23)13(2)27-16-8-6-15(7-9-16)21(3)17-10-5-14(12-20)11-18(17)22(24)25/h5-11,13H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate?
ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate has a molecular weight of 369.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate is sourced from PubChem (CID 70527795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).