methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate

C12H13N3O4 — CID 115500664

IUPACmethyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
SMILESCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O4/c1-3-14(8-12(16)19-2)10-4-5-11(15(17)18)9(6-10)7-13/h4-6H,3,8H2,1-2H3
InChIKeyQIJJMEGJIKRTCR-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.47
Rot. Bonds5

About methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate

methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate (PubChem CID 115500664) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
PubChem CID115500664
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namemethyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
SMILESCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O4/c1-3-14(8-12(16)19-2)10-4-5-11(15(17)18)9(6-10)7-13/h4-6H,3,8H2,1-2H3
InChIKeyQIJJMEGJIKRTCR-UHFFFAOYSA-N
XLogP1.47
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
methyl 2-[(6-cyano-3-pyridinyl)-ethylamino]acetate
CID 115487597

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate?
The IUPAC name of methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate (CID 115500664) is methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate?
The canonical SMILES for methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate is CCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate?
The InChIKey is QIJJMEGJIKRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-14(8-12(16)19-2)10-4-5-11(15(17)18)9(6-10)7-13/h4-6H,3,8H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate?
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate has a molecular weight of 263.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate is sourced from PubChem (CID 115500664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).