4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid

C14H16N2O4 — CID 155212046

IUPAC4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
SMILESCc1c(C=C2CCN(C(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-10-12(3-2-4-13(10)16(19)20)9-11-5-7-15(8-6-11)14(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyFTHFYHRJXBCMRN-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.06
Rot. Bonds2

About 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid

4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid (PubChem CID 155212046) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
PubChem CID155212046
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
SMILESCc1c(C=C2CCN(C(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c1-10-12(3-2-4-13(10)16(19)20)9-11-5-7-15(8-6-11)14(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyFTHFYHRJXBCMRN-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 67190864
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-(3,3-dichloropropa-1,2-dienyl)-2-methyl-3-nitrobenzene
CID 146626645
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid (CID 155212046) is 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid is Cc1c(C=C2CCN(C(=O)O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
The InChIKey is FTHFYHRJXBCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10-12(3-2-4-13(10)16(19)20)9-11-5-7-15(8-6-11)14(17)18/h2-4,9H,5-8H2,1H3,(H,17,18).
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 155212046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).