2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine

C15H11ClN4O2 — CID 19704379

IUPAC2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1ccncc1
InChIInChI=1S/C15H11ClN4O2/c16-15-14(20(21)22)13(11-3-1-2-4-12(11)19-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,19)
InChIKeyXCIBUJGRDMQNOO-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.80
Rot. Bonds4

About 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine

2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine (PubChem CID 19704379) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound Name2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine
PubChem CID19704379
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1ccncc1
InChIInChI=1S/C15H11ClN4O2/c16-15-14(20(21)22)13(11-3-1-2-4-12(11)19-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,19)
InChIKeyXCIBUJGRDMQNOO-UHFFFAOYSA-N
XLogP3.80
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine?
The IUPAC name of 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine (CID 19704379) is 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine.
What is the SMILES notation for 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine?
The canonical SMILES for 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine is O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCc1ccncc1.
What is the InChIKey of 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine?
The InChIKey is XCIBUJGRDMQNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-15-14(20(21)22)13(11-3-1-2-4-12(11)19-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,19).
What are the key properties of 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine?
2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine has a molecular weight of 314.73 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-(pyridin-4-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 19704379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).