ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate

C15H15N3O4 — CID 3319460

IUPACethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
SMILESC=CCNc1c(C(=O)OCC)cnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H15N3O4/c1-3-7-16-14-11-8-10(18(20)21)5-6-13(11)17-9-12(14)15(19)22-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,16,17)
InChIKeyVWIRFLPRDUWZTJ-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.92
Rot. Bonds6

About ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate

ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate (PubChem CID 3319460) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
PubChem CID3319460
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
SMILESC=CCNc1c(C(=O)OCC)cnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H15N3O4/c1-3-7-16-14-11-8-10(18(20)21)5-6-13(11)17-9-12(14)15(19)22-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,16,17)
InChIKeyVWIRFLPRDUWZTJ-UHFFFAOYSA-N
XLogP2.92
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
ethyl 4-(prop-2-enylamino)quinoline-3-carboxylate
CID 13295816
ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
CID 155367892
3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
CID 23732315
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
CID 18326497
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate (CID 3319460) is ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate is C=CCNc1c(C(=O)OCC)cnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate?
The InChIKey is VWIRFLPRDUWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-7-16-14-11-8-10(18(20)21)5-6-13(11)17-9-12(14)15(19)22-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H,16,17).
What are the key properties of ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate?
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate is sourced from PubChem (CID 3319460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).