methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate

C13H15N3O6 — CID 47807843

IUPACmethyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCC1
InChIInChI=1S/C13H15N3O6/c1-22-13(17)10-6-9(15(18)19)7-11(16(20)21)12(10)14-8-4-2-3-5-8/h6-8,14H,2-5H2,1H3
InChIKeyJRPHJLWOZXYTBV-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate

methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate (PubChem CID 47807843) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
PubChem CID47807843
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCC1
InChIInChI=1S/C13H15N3O6/c1-22-13(17)10-6-9(15(18)19)7-11(16(20)21)12(10)14-8-4-2-3-5-8/h6-8,14H,2-5H2,1H3
InChIKeyJRPHJLWOZXYTBV-UHFFFAOYSA-N
XLogP2.64
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate 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

N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
CID 51056886
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
4-(cyclopentylamino)-3,5-dinitrobenzohydrazide
CID 132593891
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
4-bromo-N-cyclohexyl-2-methoxy-6-nitroaniline
CID 118338125
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate?
The IUPAC name of methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate (CID 47807843) is methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate?
The canonical SMILES for methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCC1.
What is the InChIKey of methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate?
The InChIKey is JRPHJLWOZXYTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-22-13(17)10-6-9(15(18)19)7-11(16(20)21)12(10)14-8-4-2-3-5-8/h6-8,14H,2-5H2,1H3.
What are the key properties of methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate?
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate has a molecular weight of 309.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate is sourced from PubChem (CID 47807843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).