ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate

C15H17N3O4 — CID 3783543

IUPACethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1NC(C)C
InChIInChI=1S/C15H17N3O4/c1-4-22-15(19)12-8-16-13-6-5-10(18(20)21)7-11(13)14(12)17-9(2)3/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyOYPPWIOVFFZMLE-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.14
Rot. Bonds5

About ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate

ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate (PubChem CID 3783543) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
PubChem CID3783543
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1NC(C)C
InChIInChI=1S/C15H17N3O4/c1-4-22-15(19)12-8-16-13-6-5-10(18(20)21)7-11(13)14(12)17-9(2)3/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyOYPPWIOVFFZMLE-UHFFFAOYSA-N
XLogP3.14
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460
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 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 59822652
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258474
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate (CID 3783543) is ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1NC(C)C.
What is the InChIKey of ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate?
The InChIKey is OYPPWIOVFFZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-22-15(19)12-8-16-13-6-5-10(18(20)21)7-11(13)14(12)17-9(2)3/h5-9H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate?
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate is sourced from PubChem (CID 3783543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).