4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine

C13H17ClN4O2 — CID 88660126

IUPAC4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine
SMILESCNC1(Cl)C2=C(C)C(C)(C)C=CC2=NC(N)=C1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O2/c1-7-9-8(5-6-12(7,2)3)17-11(15)10(18(19)20)13(9,14)16-4/h5-6,16H,15H2,1-4H3
InChIKeyQYZSZOXQWQCEKT-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.91
Rot. Bonds2

About 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine

4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine (PubChem CID 88660126) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine.

Molecular Properties

Compound Name4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine
PubChem CID88660126
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine
SMILESCNC1(Cl)C2=C(C)C(C)(C)C=CC2=NC(N)=C1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O2/c1-7-9-8(5-6-12(7,2)3)17-11(15)10(18(19)20)13(9,14)16-4/h5-6,16H,15H2,1-4H3
InChIKeyQYZSZOXQWQCEKT-UHFFFAOYSA-N
XLogP1.91
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine?
The IUPAC name of 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine (CID 88660126) is 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine.
What is the SMILES notation for 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine?
The canonical SMILES for 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine is CNC1(Cl)C2=C(C)C(C)(C)C=CC2=NC(N)=C1[N+](=O)[O-].
What is the InChIKey of 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine?
The InChIKey is QYZSZOXQWQCEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-7-9-8(5-6-12(7,2)3)17-11(15)10(18(19)20)13(9,14)16-4/h5-6,16H,15H2,1-4H3.
What are the key properties of 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine?
4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine has a molecular weight of 296.76 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine is sourced from PubChem (CID 88660126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).