[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium

C20H20ClN2O3+ — CID 2345209

IUPAC[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium
SMILESC[NH2+][C@]1(c2ccccc2Cl)CCC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H19ClN2O3/c1-22-20(17-9-2-3-10-18(17)21)11-5-7-15(19(20)24)12-14-6-4-8-16(13-14)23(25)26/h2-4,6,8-10,12-13,22H,5,7,11H2,1H3/p+1/b15-12-/t20-/m0/s1
InChIKeyQHMVVJXZEDDZMN-LFDGNKEFSA-O
MW371.84 g/mol
LogP3.47
Rot. Bonds4

About [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium

[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium (PubChem CID 2345209) has the molecular formula C20H20ClN2O3+ and a molecular weight of 371.84 g/mol. Its IUPAC name is [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium.

Molecular Properties

Compound Name[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium
PubChem CID2345209
Molecular FormulaC20H20ClN2O3+
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium
SMILESC[NH2+][C@]1(c2ccccc2Cl)CCC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H19ClN2O3/c1-22-20(17-9-2-3-10-18(17)21)11-5-7-15(19(20)24)12-14-6-4-8-16(13-14)23(25)26/h2-4,6,8-10,12-13,22H,5,7,11H2,1H3/p+1/b15-12-/t20-/m0/s1
InChIKeyQHMVVJXZEDDZMN-LFDGNKEFSA-O
XLogP3.47
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
CID 101144179
CID 101144179
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 91942073

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium?
The IUPAC name of [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium (CID 2345209) is [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium.
What is the SMILES notation for [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium?
The canonical SMILES for [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium is C[NH2+][C@]1(c2ccccc2Cl)CCC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium?
The InChIKey is QHMVVJXZEDDZMN-LFDGNKEFSA-O. The full InChI is InChI=1S/C20H19ClN2O3/c1-22-20(17-9-2-3-10-18(17)21)11-5-7-15(19(20)24)12-14-6-4-8-16(13-14)23(25)26/h2-4,6,8-10,12-13,22H,5,7,11H2,1H3/p+1/b15-12-/t20-/m0/s1.
What are the key properties of [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium?
[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium has a molecular weight of 371.84 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium is sourced from PubChem (CID 2345209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).