4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine

C34H47ClN6O4 — CID 88659028

IUPAC4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine
SMILESCCCCCCCCN.CCCCCCCCNc1c([N+](=O)[O-])cnc2ccccc12.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C17H23N3O2.C9H5ClN2O2.C8H19N/c1-2-3-4-5-6-9-12-18-17-14-10-7-8-11-15(14)19-13-16(17)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-2-3-4-5-6-7-8-9/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,18,19);1-5H;2-9H2,1H3
InChIKeyTXQUKHGWJREZNW-UHFFFAOYSA-N
MW639.24 g/mol
LogP10.02
Rot. Bonds16

About 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine

4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine (PubChem CID 88659028) has the molecular formula C34H47ClN6O4 and a molecular weight of 639.24 g/mol. Its IUPAC name is 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine.

Molecular Properties

Compound Name4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine
PubChem CID88659028
Molecular FormulaC34H47ClN6O4
Molecular Weight639.24 g/mol
Exact Mass638.33
IUPAC Name4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine
SMILESCCCCCCCCN.CCCCCCCCNc1c([N+](=O)[O-])cnc2ccccc12.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C17H23N3O2.C9H5ClN2O2.C8H19N/c1-2-3-4-5-6-9-12-18-17-14-10-7-8-11-15(14)19-13-16(17)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-2-3-4-5-6-7-8-9/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,18,19);1-5H;2-9H2,1H3
InChIKeyTXQUKHGWJREZNW-UHFFFAOYSA-N
XLogP10.02
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.24
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine?
The IUPAC name of 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine (CID 88659028) is 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine.
What is the SMILES notation for 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine?
The canonical SMILES for 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine is CCCCCCCCN.CCCCCCCCNc1c([N+](=O)[O-])cnc2ccccc12.O=[N+]([O-])c1cnc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine?
The InChIKey is TXQUKHGWJREZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C9H5ClN2O2.C8H19N/c1-2-3-4-5-6-9-12-18-17-14-10-7-8-11-15(14)19-13-16(17)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-2-3-4-5-6-7-8-9/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,18,19);1-5H;2-9H2,1H3.
What are the key properties of 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine?
4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine has a molecular weight of 639.24 g/mol, XLogP of 10.02, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine is sourced from PubChem (CID 88659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).