(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one

C13H13NO3 — CID 19958941

IUPAC(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO3/c15-13-7-2-1-5-11(13)8-10-4-3-6-12(9-10)14(16)17/h3-4,6,8-9H,1-2,5,7H2/b11-8-
InChIKeyDDFDJWLOLZEYJK-FLIBITNWSA-N
MW231.25 g/mol
LogP3.12
Rot. Bonds2

About (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one

(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 19958941) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID19958941
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO3/c15-13-7-2-1-5-11(13)8-10-4-3-6-12(9-10)14(16)17/h3-4,6,8-9H,1-2,5,7H2/b11-8-
InChIKeyDDFDJWLOLZEYJK-FLIBITNWSA-N
XLogP3.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
3-[(2-oxocyclohexylidene)methyl]benzonitrile
CID 69381187
4-[(6E)-6-[(3-nitrophenyl)methylidene]cyclohexen-1-yl]morpholine
CID 82022973
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one (CID 19958941) is (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is DDFDJWLOLZEYJK-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13-7-2-1-5-11(13)8-10-4-3-6-12(9-10)14(16)17/h3-4,6,8-9H,1-2,5,7H2/b11-8-.
What are the key properties of (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 231.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 19958941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).