6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid

C20H17N3O4 — CID 67420399

IUPAC6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C20H17N3O4/c24-20(25)17-11-12-18(23(26)27)19(21-17)22(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,24,25)
InChIKeyGZYXNIWKYBYKOW-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.89
Rot. Bonds7

About 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid

6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid (PubChem CID 67420399) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
PubChem CID67420399
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C20H17N3O4/c24-20(25)17-11-12-18(23(26)27)19(21-17)22(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,24,25)
InChIKeyGZYXNIWKYBYKOW-UHFFFAOYSA-N
XLogP3.89
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.89
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

6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
N'-benzyl-N'-(6-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511752
6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403637
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
CID 114403775
6-[methyl-[3-(methylamino)-3-oxopropyl]amino]-5-nitropyridine-2-carboxylic acid
CID 106916004
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403907
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901
6-[ethyl(piperidin-4-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403758

Frequently Asked Questions

What is the IUPAC name of 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid (CID 67420399) is 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)n1.
What is the InChIKey of 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid?
The InChIKey is GZYXNIWKYBYKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c24-20(25)17-11-12-18(23(26)27)19(21-17)22(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,24,25).
What are the key properties of 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid?
6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 67420399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).