4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine

C32H25Cl3N6O4 — CID 88658532

IUPAC4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine
SMILESNCc1ccc(Cl)cc1.O=[N+]([O-])c1cnc2ccccc2c1Cl.O=[N+]([O-])c1cnc2ccccc2c1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O2.C9H5ClN2O2.C7H8ClN/c17-12-7-5-11(6-8-12)9-19-16-13-3-1-2-4-14(13)18-10-15(16)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;8-7-3-1-6(5-9)2-4-7/h1-8,10H,9H2,(H,18,19);1-5H;1-4H,5,9H2
InChIKeyNNGMDOJHXFODRS-UHFFFAOYSA-N
MW663.95 g/mol
LogP9.00
Rot. Bonds6

About 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine

4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine (PubChem CID 88658532) has the molecular formula C32H25Cl3N6O4 and a molecular weight of 663.95 g/mol. Its IUPAC name is 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine
PubChem CID88658532
Molecular FormulaC32H25Cl3N6O4
Molecular Weight663.95 g/mol
Exact Mass662.10
IUPAC Name4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine
SMILESNCc1ccc(Cl)cc1.O=[N+]([O-])c1cnc2ccccc2c1Cl.O=[N+]([O-])c1cnc2ccccc2c1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O2.C9H5ClN2O2.C7H8ClN/c17-12-7-5-11(6-8-12)9-19-16-13-3-1-2-4-14(13)18-10-15(16)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;8-7-3-1-6(5-9)2-4-7/h1-8,10H,9H2,(H,18,19);1-5H;1-4H,5,9H2
InChIKeyNNGMDOJHXFODRS-UHFFFAOYSA-N
XLogP9.00
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.95
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine?
The IUPAC name of 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine (CID 88658532) is 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine is NCc1ccc(Cl)cc1.O=[N+]([O-])c1cnc2ccccc2c1Cl.O=[N+]([O-])c1cnc2ccccc2c1NCc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine?
The InChIKey is NNGMDOJHXFODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2.C9H5ClN2O2.C7H8ClN/c17-12-7-5-11(6-8-12)9-19-16-13-3-1-2-4-14(13)18-10-15(16)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;8-7-3-1-6(5-9)2-4-7/h1-8,10H,9H2,(H,18,19);1-5H;1-4H,5,9H2.
What are the key properties of 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine?
4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine has a molecular weight of 663.95 g/mol, XLogP of 9.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitroquinoline;(4-chlorophenyl)methanamine;N-[(4-chlorophenyl)methyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 88658532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).