ethyl 2-(4-formyl-2-nitroanilino)propanoate

C12H14N2O5 — CID 83105127

IUPACethyl 2-(4-formyl-2-nitroanilino)propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-3-19-12(16)8(2)13-10-5-4-9(7-15)6-11(10)14(17)18/h4-8,13H,3H2,1-2H3
InChIKeySXYBUNQPNNWTKC-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.77
Rot. Bonds6

About ethyl 2-(4-formyl-2-nitroanilino)propanoate

ethyl 2-(4-formyl-2-nitroanilino)propanoate (PubChem CID 83105127) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 2-(4-formyl-2-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-formyl-2-nitroanilino)propanoate
PubChem CID83105127
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 2-(4-formyl-2-nitroanilino)propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-3-19-12(16)8(2)13-10-5-4-9(7-15)6-11(10)14(17)18/h4-8,13H,3H2,1-2H3
InChIKeySXYBUNQPNNWTKC-UHFFFAOYSA-N
XLogP1.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-formyl-2-nitroanilino)propanoate?
The IUPAC name of ethyl 2-(4-formyl-2-nitroanilino)propanoate (CID 83105127) is ethyl 2-(4-formyl-2-nitroanilino)propanoate.
What is the SMILES notation for ethyl 2-(4-formyl-2-nitroanilino)propanoate?
The canonical SMILES for ethyl 2-(4-formyl-2-nitroanilino)propanoate is CCOC(=O)C(C)Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-formyl-2-nitroanilino)propanoate?
The InChIKey is SXYBUNQPNNWTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-19-12(16)8(2)13-10-5-4-9(7-15)6-11(10)14(17)18/h4-8,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-formyl-2-nitroanilino)propanoate?
ethyl 2-(4-formyl-2-nitroanilino)propanoate has a molecular weight of 266.25 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-formyl-2-nitroanilino)propanoate is sourced from PubChem (CID 83105127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).