methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate

C13H14ClN3O6 — CID 71423414

IUPACmethyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1N1CCCCC1
InChIInChI=1S/C13H14ClN3O6/c1-23-13(18)8-7-9(16(19)20)10(14)12(17(21)22)11(8)15-5-3-2-4-6-15/h7H,2-6H2,1H3
InChIKeyKPTWSEZRSZMUKF-UHFFFAOYSA-N
MW343.72 g/mol
LogP2.93
Rot. Bonds4

About methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate

methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate (PubChem CID 71423414) has the molecular formula C13H14ClN3O6 and a molecular weight of 343.72 g/mol. Its IUPAC name is methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate
PubChem CID71423414
Molecular FormulaC13H14ClN3O6
Molecular Weight343.72 g/mol
Exact Mass343.06
IUPAC Namemethyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1N1CCCCC1
InChIInChI=1S/C13H14ClN3O6/c1-23-13(18)8-7-9(16(19)20)10(14)12(17(21)22)11(8)15-5-3-2-4-6-15/h7H,2-6H2,1H3
InChIKeyKPTWSEZRSZMUKF-UHFFFAOYSA-N
XLogP2.93
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
CID 168515668
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 67360456
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine
CID 2779565
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
2-methoxy-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 50879598
methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate
CID 73426426
3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate?
The IUPAC name of methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate (CID 71423414) is methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate.
What is the SMILES notation for methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate?
The canonical SMILES for methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate is COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1N1CCCCC1.
What is the InChIKey of methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate?
The InChIKey is KPTWSEZRSZMUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O6/c1-23-13(18)8-7-9(16(19)20)10(14)12(17(21)22)11(8)15-5-3-2-4-6-15/h7H,2-6H2,1H3.
What are the key properties of methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate?
methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate has a molecular weight of 343.72 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 71423414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).