methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate

C16H16N2O6 — CID 50877036

IUPACmethyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1
InChIInChI=1S/C16H16N2O6/c1-24-15(21)16(7-3-2-4-8-16)17-13(19)11-6-5-10(18(22)23)9-12(11)14(17)20/h5-6,9H,2-4,7-8H2,1H3
InChIKeyAIMQMXUHNVYQHR-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.07
Rot. Bonds3

About methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate

methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate (PubChem CID 50877036) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
PubChem CID50877036
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1
InChIInChI=1S/C16H16N2O6/c1-24-15(21)16(7-3-2-4-8-16)17-13(19)11-6-5-10(18(22)23)9-12(11)14(17)20/h5-6,9H,2-4,7-8H2,1H3
InChIKeyAIMQMXUHNVYQHR-UHFFFAOYSA-N
XLogP2.07
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate 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

4-Nitro-N-phenylphthalimide
CID 762600
N-cyclohexyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385615
2-[5-(Benzyl-ethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 10250089
2-[6-(Benzyl-methyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985635
2-[6-(Benzyl-ethyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985638
2-[4-(Benzyl-ethyl-amino)-butyl]-5-nitro-isoindole-1,3-dione
CID 14985661
2-[5-(Ethyl-phenethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 15175426
2-{5-[Ethyl-(3-phenyl-propyl)-amino]-pentyl}-5-nitro-isoindole-1,3-dione
CID 15175427
N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385259
N-cyclohexyl-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820907
2-[4-(Benzyl-methyl-amino)-butyl]-5-nitro-isoindole-1,3-dione
CID 14985630
2-(5-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 272737

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate (CID 50877036) is methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate is COC(=O)C1(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1.
What is the InChIKey of methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is AIMQMXUHNVYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-24-15(21)16(7-3-2-4-8-16)17-13(19)11-6-5-10(18(22)23)9-12(11)14(17)20/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 50877036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).