propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate

C16H21ClN2O4 — CID 56773008

IUPACpropan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC(C)OC(=O)c1cc(Cl)c(N2CCCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)23-16(20)12-8-13(17)15(14(9-12)19(21)22)18-7-5-4-6-11(18)3/h8-11H,4-7H2,1-3H3
InChIKeyHKNVMIRBFJQREZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.19
Rot. Bonds4

About propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate

propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 56773008) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID56773008
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namepropan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC(C)OC(=O)c1cc(Cl)c(N2CCCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)23-16(20)12-8-13(17)15(14(9-12)19(21)22)18-7-5-4-6-11(18)3/h8-11H,4-7H2,1-3H3
InChIKeyHKNVMIRBFJQREZ-UHFFFAOYSA-N
XLogP4.19
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.19
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

3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
CID 95362359
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
CID 95362363
1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880058
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate (CID 56773008) is propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate is CC(C)OC(=O)c1cc(Cl)c(N2CCCCC2C)c([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is HKNVMIRBFJQREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)23-16(20)12-8-13(17)15(14(9-12)19(21)22)18-7-5-4-6-11(18)3/h8-11H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate?
propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 340.81 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 56773008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).