2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione

C21H20ClNO7 — CID 54420836

IUPAC2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione
SMILESO=C1CCCC(C2CCCC(=O)C(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])C2=O)C(=O)C1
InChIInChI=1S/C21H20ClNO7/c22-11-7-8-15(16(9-11)23(29)30)21(28)19-17(25)6-2-5-14(20(19)27)13-4-1-3-12(24)10-18(13)26/h7-9,13-14,19H,1-6,10H2
InChIKeyWARNBOWMISAUHV-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione

2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione (PubChem CID 54420836) has the molecular formula C21H20ClNO7 and a molecular weight of 433.84 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione
PubChem CID54420836
Molecular FormulaC21H20ClNO7
Molecular Weight433.84 g/mol
Exact Mass433.09
IUPAC Name2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione
SMILESO=C1CCCC(C2CCCC(=O)C(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])C2=O)C(=O)C1
InChIInChI=1S/C21H20ClNO7/c22-11-7-8-15(16(9-11)23(29)30)21(28)19-17(25)6-2-5-14(20(19)27)13-4-1-3-12(24)10-18(13)26/h7-9,13-14,19H,1-6,10H2
InChIKeyWARNBOWMISAUHV-UHFFFAOYSA-N
XLogP3.31
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 19898289
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
CID 19372398
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
CID 63762424
3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
CID 19898156
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione
CID 19898214
4-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 9216819
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione?
The IUPAC name of 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione (CID 54420836) is 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione is O=C1CCCC(C2CCCC(=O)C(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])C2=O)C(=O)C1.
What is the InChIKey of 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione?
The InChIKey is WARNBOWMISAUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO7/c22-11-7-8-15(16(9-11)23(29)30)21(28)19-17(25)6-2-5-14(20(19)27)13-4-1-3-12(24)10-18(13)26/h7-9,13-14,19H,1-6,10H2.
What are the key properties of 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione?
2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione has a molecular weight of 433.84 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione is sourced from PubChem (CID 54420836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).