2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid

C14H18N2O4 — CID 115551122

IUPAC2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(CC(=O)O)CC1
InChIInChI=1S/C14H18N2O4/c1-10-3-2-4-12(16(19)20)14(10)15-7-5-11(6-8-15)9-13(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)
InChIKeyBZPJOAJLCPFTQA-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.59
Rot. Bonds4

About 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid

2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid (PubChem CID 115551122) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
PubChem CID115551122
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(CC(=O)O)CC1
InChIInChI=1S/C14H18N2O4/c1-10-3-2-4-12(16(19)20)14(10)15-7-5-11(6-8-15)9-13(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)
InChIKeyBZPJOAJLCPFTQA-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine
CID 133412676
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
3-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
3-methyl-1-(2-methyl-6-nitrophenyl)piperidin-4-amine
CID 115553937
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686
1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983105

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid (CID 115551122) is 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid is Cc1cccc([N+](=O)[O-])c1N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid?
The InChIKey is BZPJOAJLCPFTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-3-2-4-12(16(19)20)14(10)15-7-5-11(6-8-15)9-13(17)18/h2-4,11H,5-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid?
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 115551122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).