2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid

C14H19N3O4 — CID 62547322

IUPAC2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
SMILESCN1CCCC(N(C)c2ccc([N+](=O)[O-])cc2C(=O)O)C1
InChIInChI=1S/C14H19N3O4/c1-15-7-3-4-11(9-15)16(2)13-6-5-10(17(20)21)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyAPIMSFCXSRVUHO-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds4

About 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid

2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid (PubChem CID 62547322) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
PubChem CID62547322
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
SMILESCN1CCCC(N(C)c2ccc([N+](=O)[O-])cc2C(=O)O)C1
InChIInChI=1S/C14H19N3O4/c1-15-7-3-4-11(9-15)16(2)13-6-5-10(17(20)21)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyAPIMSFCXSRVUHO-UHFFFAOYSA-N
XLogP1.82
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
CID 97330083
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404042
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 62546828
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62547833

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid (CID 62547322) is 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid is CN1CCCC(N(C)c2ccc([N+](=O)[O-])cc2C(=O)O)C1.
What is the InChIKey of 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid?
The InChIKey is APIMSFCXSRVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-7-3-4-11(9-15)16(2)13-6-5-10(17(20)21)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid?
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 62547322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).