(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate

C13H15ClN2O4 — CID 60631318

IUPAC(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
SMILESCN1CCC(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H15ClN2O4/c1-15-6-4-10(5-7-15)20-13(17)9-2-3-11(14)12(8-9)16(18)19/h2-3,8,10H,4-7H2,1H3
InChIKeyTZLMBVZFUAJLKI-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds3

About (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate

(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate (PubChem CID 60631318) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
PubChem CID60631318
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
SMILESCN1CCC(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H15ClN2O4/c1-15-6-4-10(5-7-15)20-13(17)9-2-3-11(14)12(8-9)16(18)19/h2-3,8,10H,4-7H2,1H3
InChIKeyTZLMBVZFUAJLKI-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
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'}

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Related Compounds

(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
CID 130399843
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate (CID 60631318) is (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate is CN1CCC(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate?
The InChIKey is TZLMBVZFUAJLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-15-6-4-10(5-7-15)20-13(17)9-2-3-11(14)12(8-9)16(18)19/h2-3,8,10H,4-7H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate?
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate has a molecular weight of 298.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 60631318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).