5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid

C18H19N3O4 — CID 176957921

IUPAC5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
SMILESCC/C=C(C)/C(=C\N(C)c1cccc2nc(C(=O)O)ccc12)[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-4-6-12(2)17(21(24)25)11-20(3)16-8-5-7-14-13(16)9-10-15(19-14)18(22)23/h5-11H,4H2,1-3H3,(H,22,23)/b12-6+,17-11+
InChIKeyRGASHYGVLOTLBT-IRWMSUPXSA-N
MW341.37 g/mol
LogP3.84
Rot. Bonds6

About 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid

5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid (PubChem CID 176957921) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
PubChem CID176957921
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
SMILESCC/C=C(C)/C(=C\N(C)c1cccc2nc(C(=O)O)ccc12)[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-4-6-12(2)17(21(24)25)11-20(3)16-8-5-7-14-13(16)9-10-15(19-14)18(22)23/h5-11H,4H2,1-3H3,(H,22,23)/b12-6+,17-11+
InChIKeyRGASHYGVLOTLBT-IRWMSUPXSA-N
XLogP3.84
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
CID 176957909
methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate
CID 176958000
5-propan-2-ylquinoline-2-carboxylic acid
CID 166734564
2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide
CID 155299478
4-(dipropylamino)quinoline-2-carboxylic acid
CID 63528337
4-[1-hydroxypropan-2-yl(methyl)amino]quinoline-2-carboxylic acid
CID 113426065
4-[methyl-[3-(methylamino)-3-oxopropyl]amino]quinoline-2-carboxylic acid
CID 106916046
4-[2-cyanopropyl(methyl)amino]quinoline-2-carboxylic acid
CID 63377647
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]quinoline-2-carboxylic acid
CID 176957739
ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine
CID 143268830
3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
CID 115542561
2-[(2-hydroxy-2-methylpropyl)-methylamino]quinoline-5-carboxylic acid
CID 79380053

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
The IUPAC name of 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid (CID 176957921) is 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid is CC/C=C(C)/C(=C\N(C)c1cccc2nc(C(=O)O)ccc12)[N+](=O)[O-].
What is the InChIKey of 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
The InChIKey is RGASHYGVLOTLBT-IRWMSUPXSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-6-12(2)17(21(24)25)11-20(3)16-8-5-7-14-13(16)9-10-15(19-14)18(22)23/h5-11H,4H2,1-3H3,(H,22,23)/b12-6+,17-11+.
What are the key properties of 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid?
5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid is sourced from PubChem (CID 176957921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).