(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione

C21H16N2O6 — CID 6176725

IUPAC(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
SMILESO=C1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O6/c24-20-16(12-14-4-8-18(9-5-14)22(26)27)2-1-3-17(21(20)25)13-15-6-10-19(11-7-15)23(28)29/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyOMQUVUPABDCOHI-UNZYHPAISA-N
MW392.37 g/mol
LogP4.29
Rot. Bonds4

About (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione

(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione (PubChem CID 6176725) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione.

Molecular Properties

Compound Name(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
PubChem CID6176725
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
SMILESO=C1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O6/c24-20-16(12-14-4-8-18(9-5-14)22(26)27)2-1-3-17(21(20)25)13-15-6-10-19(11-7-15)23(28)29/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyOMQUVUPABDCOHI-UNZYHPAISA-N
XLogP4.29
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'}

Analyze (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-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

(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 167344976
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
N-ethoxy-2-[(4-nitrophenyl)methylidene]cyclohexan-1-imine;N-methylmethanamine
CID 173451113
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione?
The IUPAC name of (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione (CID 6176725) is (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione.
What is the SMILES notation for (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione?
The canonical SMILES for (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione is O=C1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione?
The InChIKey is OMQUVUPABDCOHI-UNZYHPAISA-N. The full InChI is InChI=1S/C21H16N2O6/c24-20-16(12-14-4-8-18(9-5-14)22(26)27)2-1-3-17(21(20)25)13-15-6-10-19(11-7-15)23(28)29/h4-13H,1-3H2/b16-12+,17-13+.
What are the key properties of (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione?
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione has a molecular weight of 392.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione is sourced from PubChem (CID 6176725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).