5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline

C12H10ClN3O2 — CID 2900579

IUPAC5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1cccnc1
InChIInChI=1S/C12H10ClN3O2/c13-10-3-4-12(16(17)18)11(6-10)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2
InChIKeyLHTNUMKKTLNWHF-UHFFFAOYSA-N
MW263.68 g/mol
LogP3.26
Rot. Bonds4

About 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline

5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2900579) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2900579
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1cccnc1
InChIInChI=1S/C12H10ClN3O2/c13-10-3-4-12(16(17)18)11(6-10)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2
InChIKeyLHTNUMKKTLNWHF-UHFFFAOYSA-N
XLogP3.26
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2900579) is 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(Cl)cc1NCc1cccnc1.
What is the InChIKey of 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is LHTNUMKKTLNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-3-4-12(16(17)18)11(6-10)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2.
What are the key properties of 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 263.68 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2900579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).