ethyl 3-(3-amino-5-nitroanilino)propanoate

C11H15N3O4 — CID 80817127

IUPACethyl 3-(3-amino-5-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-2-18-11(15)3-4-13-9-5-8(12)6-10(7-9)14(16)17/h5-7,13H,2-4,12H2,1H3
InChIKeyJZVJMTZRKRVQFO-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.54
Rot. Bonds6

About ethyl 3-(3-amino-5-nitroanilino)propanoate

ethyl 3-(3-amino-5-nitroanilino)propanoate (PubChem CID 80817127) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl 3-(3-amino-5-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-5-nitroanilino)propanoate
PubChem CID80817127
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameethyl 3-(3-amino-5-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-2-18-11(15)3-4-13-9-5-8(12)6-10(7-9)14(16)17/h5-7,13H,2-4,12H2,1H3
InChIKeyJZVJMTZRKRVQFO-UHFFFAOYSA-N
XLogP1.54
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane
CID 160767961
aniline;ethyl 3-anilinopropanoate
CID 158808649
3-(3-amino-5-nitroanilino)-2-hydroxypropanamide
CID 106178890
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-5-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(3-amino-5-nitroanilino)propanoate (CID 80817127) is ethyl 3-(3-amino-5-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-amino-5-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(3-amino-5-nitroanilino)propanoate is CCOC(=O)CCNc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-amino-5-nitroanilino)propanoate?
The InChIKey is JZVJMTZRKRVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-18-11(15)3-4-13-9-5-8(12)6-10(7-9)14(16)17/h5-7,13H,2-4,12H2,1H3.
What are the key properties of ethyl 3-(3-amino-5-nitroanilino)propanoate?
ethyl 3-(3-amino-5-nitroanilino)propanoate has a molecular weight of 253.26 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-5-nitroanilino)propanoate is sourced from PubChem (CID 80817127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).