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

C22H20ClN3O5 — CID 108799761

IUPACN-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20ClN3O5/c23-18-10-9-14(11-19(18)26(30)31)24-20(27)15-6-2-1-5-13(15)12-25-21(28)16-7-3-4-8-17(16)22(25)29/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,24,27)
InChIKeyCLZAXLNEZDCYOZ-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.29
Rot. Bonds5

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

N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 108799761) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID108799761
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20ClN3O5/c23-18-10-9-14(11-19(18)26(30)31)24-20(27)15-6-2-1-5-13(15)12-25-21(28)16-7-3-4-8-17(16)22(25)29/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,24,27)
InChIKeyCLZAXLNEZDCYOZ-UHFFFAOYSA-N
XLogP4.29
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.29
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'}

Analyze N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide 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-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 108786821
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903153
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
N-(2,5-dimethylpyrazol-3-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799859
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-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 108786935
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide (CID 108799761) is N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCCC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is CLZAXLNEZDCYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-18-10-9-14(11-19(18)26(30)31)24-20(27)15-6-2-1-5-13(15)12-25-21(28)16-7-3-4-8-17(16)22(25)29/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,24,27).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 441.87 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 108799761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).