1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one

C19H20N4O3 — CID 171495479

IUPAC1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one
SMILESC=C/C(=C\C=C(C)C)Nc1nc(-c2ccc(=O)n(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-5-15(8-6-13(2)3)20-19-17(23(25)26)10-9-16(21-19)14-7-11-18(24)22(4)12-14/h5-12H,1H2,2-4H3,(H,20,21)/b15-8+
InChIKeyDSWRIWBEQVSUFE-OVCLIPMQSA-N
MW352.39 g/mol
LogP3.80
Rot. Bonds6

About 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one

1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one (PubChem CID 171495479) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one
PubChem CID171495479
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one
SMILESC=C/C(=C\C=C(C)C)Nc1nc(-c2ccc(=O)n(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-5-15(8-6-13(2)3)20-19-17(23(25)26)10-9-16(21-19)14-7-11-18(24)22(4)12-14/h5-12H,1H2,2-4H3,(H,20,21)/b15-8+
InChIKeyDSWRIWBEQVSUFE-OVCLIPMQSA-N
XLogP3.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one?
The IUPAC name of 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one (CID 171495479) is 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one is C=C/C(=C\C=C(C)C)Nc1nc(-c2ccc(=O)n(C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one?
The InChIKey is DSWRIWBEQVSUFE-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-5-15(8-6-13(2)3)20-19-17(23(25)26)10-9-16(21-19)14-7-11-18(24)22(4)12-14/h5-12H,1H2,2-4H3,(H,20,21)/b15-8+.
What are the key properties of 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one?
1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one is sourced from PubChem (CID 171495479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).