2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid

C13H16N4O4 — CID 107424848

IUPAC2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
SMILESCN(C)CCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-15(2)6-7-16(9-12(18)19)11-5-3-4-10(8-14)13(11)17(20)21/h3-5H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyUTOBFUKRFPPFDI-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.92
Rot. Bonds7

About 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid

2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid (PubChem CID 107424848) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
PubChem CID107424848
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
SMILESCN(C)CCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-15(2)6-7-16(9-12(18)19)11-5-3-4-10(8-14)13(11)17(20)21/h3-5H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyUTOBFUKRFPPFDI-UHFFFAOYSA-N
XLogP0.92
TPSA110.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile
CID 104717472
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 107424948

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid?
The IUPAC name of 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid (CID 107424848) is 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid is CN(C)CCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid?
The InChIKey is UTOBFUKRFPPFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-15(2)6-7-16(9-12(18)19)11-5-3-4-10(8-14)13(11)17(20)21/h3-5H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid?
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid has a molecular weight of 292.30 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid is sourced from PubChem (CID 107424848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).