3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid

C12H13N3O4 — CID 115499893

IUPAC3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O4/c1-2-14(6-5-12(16)17)10-3-4-11(15(18)19)9(7-10)8-13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyWFBBBHCKFAAQSA-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.77
Rot. Bonds6

About 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid

3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid (PubChem CID 115499893) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
PubChem CID115499893
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O4/c1-2-14(6-5-12(16)17)10-3-4-11(15(18)19)9(7-10)8-13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyWFBBBHCKFAAQSA-UHFFFAOYSA-N
XLogP1.77
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
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

3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
5-(N-ethyl-3-hydroxyanilino)-2-nitrobenzonitrile
CID 107735262
5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
CID 115500613
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid?
The IUPAC name of 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid (CID 115499893) is 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid?
The canonical SMILES for 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid is CCN(CCC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid?
The InChIKey is WFBBBHCKFAAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-14(6-5-12(16)17)10-3-4-11(15(18)19)9(7-10)8-13/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid?
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid is sourced from PubChem (CID 115499893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).