5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid

C13H17N3O4 — CID 61404765

IUPAC5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
SMILESCN(c1ccc([N+](=O)[O-])c(C(=O)O)c1)C1CCNCC1
InChIInChI=1S/C13H17N3O4/c1-15(9-4-6-14-7-5-9)10-2-3-12(16(19)20)11(8-10)13(17)18/h2-3,8-9,14H,4-7H2,1H3,(H,17,18)
InChIKeyRKIBMQJZFHIXCD-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.48
Rot. Bonds4

About 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid

5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid (PubChem CID 61404765) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
PubChem CID61404765
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
SMILESCN(c1ccc([N+](=O)[O-])c(C(=O)O)c1)C1CCNCC1
InChIInChI=1S/C13H17N3O4/c1-15(9-4-6-14-7-5-9)10-2-3-12(16(19)20)11(8-10)13(17)18/h2-3,8-9,14H,4-7H2,1H3,(H,17,18)
InChIKeyRKIBMQJZFHIXCD-UHFFFAOYSA-N
XLogP1.48
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404768
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
5-fluoro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443365
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119553155
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid (CID 61404765) is 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid is CN(c1ccc([N+](=O)[O-])c(C(=O)O)c1)C1CCNCC1.
What is the InChIKey of 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The InChIKey is RKIBMQJZFHIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15(9-4-6-14-7-5-9)10-2-3-12(16(19)20)11(8-10)13(17)18/h2-3,8-9,14H,4-7H2,1H3,(H,17,18).
What are the key properties of 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 61404765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).