2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H20N6O3 — CID 91497198

IUPAC2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1ccc(N(C)/N=C\c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N6O3/c1-13-3-4-19(20(9-13)27(29)30)26(2)24-12-15-10-14(5-7-22-15)18-11-16-17(25-18)6-8-23-21(16)28/h3-5,7,9-12,25H,6,8H2,1-2H3,(H,23,28)/b24-12-
InChIKeyJSHRZWKCYKHHNM-MSXFZWOLSA-N
MW404.43 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 91497198) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID91497198
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1ccc(N(C)/N=C\c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N6O3/c1-13-3-4-19(20(9-13)27(29)30)26(2)24-12-15-10-14(5-7-22-15)18-11-16-17(25-18)6-8-23-21(16)28/h3-5,7,9-12,25H,6,8H2,1-2H3,(H,23,28)/b24-12-
InChIKeyJSHRZWKCYKHHNM-MSXFZWOLSA-N
XLogP3.05
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 91497198) is 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1ccc(N(C)/N=C\c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is JSHRZWKCYKHHNM-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-3-4-19(20(9-13)27(29)30)26(2)24-12-15-10-14(5-7-22-15)18-11-16-17(25-18)6-8-23-21(16)28/h3-5,7,9-12,25H,6,8H2,1-2H3,(H,23,28)/b24-12-.
What are the key properties of 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 404.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[methyl-(4-methyl-2-nitrophenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 91497198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).