2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide

C22H21N3O5 — CID 108786821

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O5/c26-20(23-15-9-11-16(12-10-15)25(29)30)17-6-2-1-5-14(17)13-24-21(27)18-7-3-4-8-19(18)22(24)28/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,23,26)
InChIKeyMTLMIVWGPGQUJO-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.64
Rot. Bonds5

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 108786821) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID108786821
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O5/c26-20(23-15-9-11-16(12-10-15)25(29)30)17-6-2-1-5-14(17)13-24-21(27)18-7-3-4-8-19(18)22(24)28/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,23,26)
InChIKeyMTLMIVWGPGQUJO-UHFFFAOYSA-N
XLogP3.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794
N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799761
N-[4-(dimethylamino)phenyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786884
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 108786935
N-(2,5-dimethylpyrazol-3-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799859
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 108786916
2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360
N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799774
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 108799856
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 108786926

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide (CID 108786821) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is MTLMIVWGPGQUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-20(23-15-9-11-16(12-10-15)25(29)30)17-6-2-1-5-14(17)13-24-21(27)18-7-3-4-8-19(18)22(24)28/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,23,26).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide?
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 108786821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).