ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate

C13H18N2O4 — CID 112649684

IUPACethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
SMILESCCOC(=O)CCN(C)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)5-6-14(3)11-7-10(2)8-12(9-11)15(17)18/h7-9H,4-6H2,1-3H3
InChIKeySGDWOHPZIIFFSV-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.29
Rot. Bonds6

About ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate

ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate (PubChem CID 112649684) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
PubChem CID112649684
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
SMILESCCOC(=O)CCN(C)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)5-6-14(3)11-7-10(2)8-12(9-11)15(17)18/h7-9H,4-6H2,1-3H3
InChIKeySGDWOHPZIIFFSV-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
ethyl 3-(4-acetyl-N-methylanilino)propanoate
CID 62004461
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate (CID 112649684) is ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate is CCOC(=O)CCN(C)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate?
The InChIKey is SGDWOHPZIIFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-13(16)5-6-14(3)11-7-10(2)8-12(9-11)15(17)18/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate?
ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate has a molecular weight of 266.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate is sourced from PubChem (CID 112649684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).