2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid

C14H18N2O4 — CID 104825845

IUPAC2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
SMILESCC1CCCN(Cc2cccc([N+](=O)[O-])c2C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-10-4-3-7-15(8-10)9-11-5-2-6-12(16(19)20)13(11)14(17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,17,18)
InChIKeyDUFVJMOWLHGFQG-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.52
Rot. Bonds4

About 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid

2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid (PubChem CID 104825845) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
PubChem CID104825845
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
SMILESCC1CCCN(Cc2cccc([N+](=O)[O-])c2C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-10-4-3-7-15(8-10)9-11-5-2-6-12(16(19)20)13(11)14(17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,17,18)
InChIKeyDUFVJMOWLHGFQG-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
CID 104825911
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 60504549
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
CID 104825886
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 60504525
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55146885
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid (CID 104825845) is 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid is CC1CCCN(Cc2cccc([N+](=O)[O-])c2C(=O)O)C1.
What is the InChIKey of 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
The InChIKey is DUFVJMOWLHGFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-4-3-7-15(8-10)9-11-5-2-6-12(16(19)20)13(11)14(17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid?
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).