2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione

C14H13NO4 — CID 21436724

IUPAC2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO4/c16-13-6-1-2-7-14(17)12(13)9-10-4-3-5-11(8-10)15(18)19/h3-5,8-9H,1-2,6-7H2
InChIKeyQZNCIAVUAQDLIW-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.69
Rot. Bonds2

About 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione

2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione (PubChem CID 21436724) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
PubChem CID21436724
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO4/c16-13-6-1-2-7-14(17)12(13)9-10-4-3-5-11(8-10)15(18)19/h3-5,8-9H,1-2,6-7H2
InChIKeyQZNCIAVUAQDLIW-UHFFFAOYSA-N
XLogP2.69
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 91942073
(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
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
6-hydrazinylidene-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4-dione
CID 135503320
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
CID 175409039
CID 175409039
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione?
The IUPAC name of 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione (CID 21436724) is 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione.
What is the SMILES notation for 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione?
The canonical SMILES for 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione is O=C1CCCCC(=O)C1=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione?
The InChIKey is QZNCIAVUAQDLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-13-6-1-2-7-14(17)12(13)9-10-4-3-5-11(8-10)15(18)19/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione?
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione has a molecular weight of 259.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione is sourced from PubChem (CID 21436724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).