4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine

C22H20ClN5O4 — CID 90319005

IUPAC4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine
SMILESCC(C)CNc1c([N+](=O)[O-])cnc2ccccc12.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C13H15N3O2.C9H5ClN2O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h3-6,8-9H,7H2,1-2H3,(H,14,15);1-5H
InChIKeyILTYBSAWHQOSGY-UHFFFAOYSA-N
MW453.89 g/mol
LogP6.01
Rot. Bonds5

About 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine

4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine (PubChem CID 90319005) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine
PubChem CID90319005
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine
SMILESCC(C)CNc1c([N+](=O)[O-])cnc2ccccc12.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C13H15N3O2.C9H5ClN2O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h3-6,8-9H,7H2,1-2H3,(H,14,15);1-5H
InChIKeyILTYBSAWHQOSGY-UHFFFAOYSA-N
XLogP6.01
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine?
The IUPAC name of 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine (CID 90319005) is 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine?
The canonical SMILES for 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine is CC(C)CNc1c([N+](=O)[O-])cnc2ccccc12.O=[N+]([O-])c1cnc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine?
The InChIKey is ILTYBSAWHQOSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C9H5ClN2O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h3-6,8-9H,7H2,1-2H3,(H,14,15);1-5H.
What are the key properties of 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine?
4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine has a molecular weight of 453.89 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitroquinoline;N-(2-methylpropyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 90319005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).