(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one

C17H19NO3 — CID 8882546

IUPAC(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=CC/C(=C\c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H19NO3/c1-2-3-4-7-13-10-11-15(17(13)19)12-14-8-5-6-9-16(14)18(20)21/h5-6,8-10,12H,2-4,7,11H2,1H3/b15-12+
InChIKeyAEZRWUYFAAWCAU-NTCAYCPXSA-N
MW285.34 g/mol
LogP4.46
Rot. Bonds6

About (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one

(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one (PubChem CID 8882546) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one
PubChem CID8882546
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=CC/C(=C\c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H19NO3/c1-2-3-4-7-13-10-11-15(17(13)19)12-14-8-5-6-9-16(14)18(20)21/h5-6,8-10,12H,2-4,7,11H2,1H3/b15-12+
InChIKeyAEZRWUYFAAWCAU-NTCAYCPXSA-N
XLogP4.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 60583416
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate
CID 57157085

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one?
The IUPAC name of (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one (CID 8882546) is (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one is CCCCCC1=CC/C(=C\c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one?
The InChIKey is AEZRWUYFAAWCAU-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-3-4-7-13-10-11-15(17(13)19)12-14-8-5-6-9-16(14)18(20)21/h5-6,8-10,12H,2-4,7,11H2,1H3/b15-12+.
What are the key properties of (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one?
(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one has a molecular weight of 285.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 8882546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).