4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide

C15H16N2O5 — CID 51105881

IUPAC4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
SMILESCC1(C)CC(=O)C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C15H16N2O5/c1-15(2)7-11(18)13(12(19)8-15)14(20)16-9-4-3-5-10(6-9)17(21)22/h3-6,13H,7-8H2,1-2H3,(H,16,20)
InChIKeyCGFSUIHQAKRTRD-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.11
Rot. Bonds3

About 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide

4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide (PubChem CID 51105881) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
PubChem CID51105881
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
SMILESCC1(C)CC(=O)C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C15H16N2O5/c1-15(2)7-11(18)13(12(19)8-15)14(20)16-9-4-3-5-10(6-9)17(21)22/h3-6,13H,7-8H2,1-2H3,(H,16,20)
InChIKeyCGFSUIHQAKRTRD-UHFFFAOYSA-N
XLogP2.11
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide?
The IUPAC name of 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide (CID 51105881) is 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide is CC1(C)CC(=O)C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)C1.
What is the InChIKey of 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide?
The InChIKey is CGFSUIHQAKRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-15(2)7-11(18)13(12(19)8-15)14(20)16-9-4-3-5-10(6-9)17(21)22/h3-6,13H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide?
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide has a molecular weight of 304.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 51105881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).