methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate

C14H16N2O5 — CID 134117761

IUPACmethyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-21-14(18)11-6-5-10(9-12(11)16(19)20)13(17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyQFJGPMRAKHGELV-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate

methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate (PubChem CID 134117761) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
PubChem CID134117761
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-21-14(18)11-6-5-10(9-12(11)16(19)20)13(17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyQFJGPMRAKHGELV-UHFFFAOYSA-N
XLogP2.01
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.01
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

azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
CID 154359204
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate?
The IUPAC name of methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate (CID 134117761) is methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate?
The InChIKey is QFJGPMRAKHGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-14(18)11-6-5-10(9-12(11)16(19)20)13(17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate?
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate has a molecular weight of 292.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate is sourced from PubChem (CID 134117761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).