(2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one

C20H18N4O5 — CID 6900111

IUPAC(2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCC[C@@H]1/C=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5/c25-20-15(9-14-5-2-1-3-6-14)7-4-8-16(20)13-21-22-17-10-18(23(26)27)12-19(11-17)24(28)29/h1-3,5-6,9-13,16,22H,4,7-8H2/b15-9+,21-13-/t16-/m1/s1
InChIKeyCGRCZJMHOQTISU-GVIQGRKQSA-N
MW394.39 g/mol
LogP4.35
Rot. Bonds6

About (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one

(2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one (PubChem CID 6900111) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one
PubChem CID6900111
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name(2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCC[C@@H]1/C=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5/c25-20-15(9-14-5-2-1-3-6-14)7-4-8-16(20)13-21-22-17-10-18(23(26)27)12-19(11-17)24(28)29/h1-3,5-6,9-13,16,22H,4,7-8H2/b15-9+,21-13-/t16-/m1/s1
InChIKeyCGRCZJMHOQTISU-GVIQGRKQSA-N
XLogP4.35
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one?
The IUPAC name of (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one (CID 6900111) is (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one.
What is the SMILES notation for (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one?
The canonical SMILES for (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one is O=C1/C(=C/c2ccccc2)CCC[C@@H]1/C=N\Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one?
The InChIKey is CGRCZJMHOQTISU-GVIQGRKQSA-N. The full InChI is InChI=1S/C20H18N4O5/c25-20-15(9-14-5-2-1-3-6-14)7-4-8-16(20)13-21-22-17-10-18(23(26)27)12-19(11-17)24(28)29/h1-3,5-6,9-13,16,22H,4,7-8H2/b15-9+,21-13-/t16-/m1/s1.
What are the key properties of (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one?
(2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one has a molecular weight of 394.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-2-benzylidene-6-[(Z)-[(3,5-dinitrophenyl)hydrazinylidene]methyl]cyclohexan-1-one is sourced from PubChem (CID 6900111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).