methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate

C14H18N2O4 — CID 115554053

IUPACmethyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-6-5-8-11(16(18)19)13(10)15-9-4-3-7-12(15)14(17)20-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyAEHQJNQZXIYSIF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.44
Rot. Bonds3

About methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate

methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate (PubChem CID 115554053) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
PubChem CID115554053
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-6-5-8-11(16(18)19)13(10)15-9-4-3-7-12(15)14(17)20-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyAEHQJNQZXIYSIF-UHFFFAOYSA-N
XLogP2.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.44
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-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
methyl 1-(6-amino-5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115538245
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 4-(2-methyl-6-nitrophenyl)morpholine-2-carboxylate
CID 78926201
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)pyrrolidine
CID 133357599
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
N,N-dimethyl-1-(2-methyl-6-nitrophenyl)piperazine-2-carboxamide
CID 115553899
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
CID 133444494

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate (CID 115554053) is methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate?
The InChIKey is AEHQJNQZXIYSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-6-5-8-11(16(18)19)13(10)15-9-4-3-7-12(15)14(17)20-2/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate?
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 115554053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).