2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol

C16H11N5O9 — CID 2750069

IUPAC2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
SMILESNc1nc2ccccc2cc1C(=O)O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O2.C6H3N3O7/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H2,11,12)(H,13,14);1-2,10H
InChIKeyLDSGSKDDOZHJBN-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.63
Rot. Bonds4

About 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol

2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol (PubChem CID 2750069) has the molecular formula C16H11N5O9 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
PubChem CID2750069
Molecular FormulaC16H11N5O9
Molecular Weight417.29 g/mol
Exact Mass417.06
IUPAC Name2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
SMILESNc1nc2ccccc2cc1C(=O)O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O2.C6H3N3O7/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H2,11,12)(H,13,14);1-2,10H
InChIKeyLDSGSKDDOZHJBN-UHFFFAOYSA-N
XLogP2.63
TPSA225.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
CID 45047891
quinolin-3-ol;2,4,6-trinitrophenol
CID 172885267
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-(2,3,4,5,6-pentafluorophenyl)quinoline;2,4,6-trinitrophenol
CID 13224233
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol
CID 13224226
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734

Frequently Asked Questions

What is the IUPAC name of 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol?
The IUPAC name of 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol (CID 2750069) is 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol.
What is the SMILES notation for 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol?
The canonical SMILES for 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol is Nc1nc2ccccc2cc1C(=O)O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol?
The InChIKey is LDSGSKDDOZHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C6H3N3O7/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H2,11,12)(H,13,14);1-2,10H.
What are the key properties of 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol?
2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol has a molecular weight of 417.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol is sourced from PubChem (CID 2750069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).