4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

C18H23N7O3 — CID 14404059

IUPAC4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCN/C(=C\[N+](=O)[O-])NCCCc1nc2ccc(C3=NNC(=O)CC3C)cc2[nH]1
InChIInChI=1S/C18H23N7O3/c1-11-8-17(26)23-24-18(11)12-5-6-13-14(9-12)22-15(21-13)4-3-7-20-16(19-2)10-25(27)28/h5-6,9-11,19-20H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,26)/b16-10+
InChIKeyATOPQSNCPFTARJ-MHWRWJLKSA-N
MW385.43 g/mol
LogP1.24
Rot. Bonds8

About 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14404059) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14404059
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCN/C(=C\[N+](=O)[O-])NCCCc1nc2ccc(C3=NNC(=O)CC3C)cc2[nH]1
InChIInChI=1S/C18H23N7O3/c1-11-8-17(26)23-24-18(11)12-5-6-13-14(9-12)22-15(21-13)4-3-7-20-16(19-2)10-25(27)28/h5-6,9-11,19-20H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,26)/b16-10+
InChIKeyATOPQSNCPFTARJ-MHWRWJLKSA-N
XLogP1.24
TPSA137.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 14404059) is 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is CN/C(=C\[N+](=O)[O-])NCCCc1nc2ccc(C3=NNC(=O)CC3C)cc2[nH]1.
What is the InChIKey of 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ATOPQSNCPFTARJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-11-8-17(26)23-24-18(11)12-5-6-13-14(9-12)22-15(21-13)4-3-7-20-16(19-2)10-25(27)28/h5-6,9-11,19-20H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,26)/b16-10+.
What are the key properties of 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 385.43 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14404059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).