(5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one

C14H13NO3 — CID 177439713

IUPAC(5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one
SMILESC/C=C1/CC(C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H13NO3/c1-3-10-8-9(2)13(14(10)16)11-4-6-12(7-5-11)15(17)18/h3-7H,8H2,1-2H3/b10-3-
InChIKeyRTOVIJBFDAEINY-KMKOMSMNSA-N
MW243.26 g/mol
LogP3.29
Rot. Bonds2

About (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one

(5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one (PubChem CID 177439713) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one
PubChem CID177439713
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one
SMILESC/C=C1/CC(C)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H13NO3/c1-3-10-8-9(2)13(14(10)16)11-4-6-12(7-5-11)15(17)18/h3-7H,8H2,1-2H3/b10-3-
InChIKeyRTOVIJBFDAEINY-KMKOMSMNSA-N
XLogP3.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one?
The IUPAC name of (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one (CID 177439713) is (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one?
The canonical SMILES for (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one is C/C=C1/CC(C)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one?
The InChIKey is RTOVIJBFDAEINY-KMKOMSMNSA-N. The full InChI is InChI=1S/C14H13NO3/c1-3-10-8-9(2)13(14(10)16)11-4-6-12(7-5-11)15(17)18/h3-7H,8H2,1-2H3/b10-3-.
What are the key properties of (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one?
(5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one has a molecular weight of 243.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethylidene-3-methyl-2-(4-nitrophenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 177439713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).