2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol

C16H22N4O3 — CID 142976078

IUPAC2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol
SMILESCC/C=C\C(=C(/NC)N(C)/N=C(\C)c1ccccc1O)[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-5-6-10-14(20(22)23)16(17-3)19(4)18-12(2)13-9-7-8-11-15(13)21/h6-11,17,21H,5H2,1-4H3/b10-6-,16-14-,18-12+
InChIKeyJZXDCRUBWFKGOX-TZLDCXPPSA-N
MW318.38 g/mol
LogP2.68
Rot. Bonds7

About 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol

2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol (PubChem CID 142976078) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol
PubChem CID142976078
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol
SMILESCC/C=C\C(=C(/NC)N(C)/N=C(\C)c1ccccc1O)[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-5-6-10-14(20(22)23)16(17-3)19(4)18-12(2)13-9-7-8-11-15(13)21/h6-11,17,21H,5H2,1-4H3/b10-6-,16-14-,18-12+
InChIKeyJZXDCRUBWFKGOX-TZLDCXPPSA-N
XLogP2.68
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol?
The IUPAC name of 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol (CID 142976078) is 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol is CC/C=C\C(=C(/NC)N(C)/N=C(\C)c1ccccc1O)[N+](=O)[O-].
What is the InChIKey of 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol?
The InChIKey is JZXDCRUBWFKGOX-TZLDCXPPSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-6-10-14(20(22)23)16(17-3)19(4)18-12(2)13-9-7-8-11-15(13)21/h6-11,17,21H,5H2,1-4H3/b10-6-,16-14-,18-12+.
What are the key properties of 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol?
2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol has a molecular weight of 318.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol is sourced from PubChem (CID 142976078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).