3-(N-ethyl-2-nitroanilino)propanoic acid

C11H14N2O4 — CID 61010889

IUPAC3-(N-ethyl-2-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-12(8-7-11(14)15)9-5-3-4-6-10(9)13(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyIWHARLRBFLBHPW-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.90
Rot. Bonds6

About 3-(N-ethyl-2-nitroanilino)propanoic acid

3-(N-ethyl-2-nitroanilino)propanoic acid (PubChem CID 61010889) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(N-ethyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-2-nitroanilino)propanoic acid
PubChem CID61010889
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(N-ethyl-2-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-12(8-7-11(14)15)9-5-3-4-6-10(9)13(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyIWHARLRBFLBHPW-UHFFFAOYSA-N
XLogP1.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(N-ethyl-2-nitroanilino)propanoic acid (CID 61010889) is 3-(N-ethyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(N-ethyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(N-ethyl-2-nitroanilino)propanoic acid is CCN(CCC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(N-ethyl-2-nitroanilino)propanoic acid?
The InChIKey is IWHARLRBFLBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-12(8-7-11(14)15)9-5-3-4-6-10(9)13(16)17/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 3-(N-ethyl-2-nitroanilino)propanoic acid?
3-(N-ethyl-2-nitroanilino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 61010889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).