2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline

C12H9Cl2N3O2 — CID 104916973

IUPAC2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCc2ccccn2)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2/c13-10-5-9(17(18)19)6-11(14)12(10)16-7-8-3-1-2-4-15-8/h1-6,16H,7H2
InChIKeyGWZXTGPBYYXRQQ-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.91
Rot. Bonds4

About 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline

2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline (PubChem CID 104916973) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
PubChem CID104916973
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCc2ccccn2)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2/c13-10-5-9(17(18)19)6-11(14)12(10)16-7-8-3-1-2-4-15-8/h1-6,16H,7H2
InChIKeyGWZXTGPBYYXRQQ-UHFFFAOYSA-N
XLogP3.91
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.91
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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Related Compounds

2-chloro-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43718883
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
CID 106891512
2,4-dinitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71606096
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
CID 91671674
N-[(2-chloro-6-nitrophenyl)methyl]-1-pyridin-2-ylmethanamine
CID 63746291
1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 51264541
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 104917126

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline (CID 104916973) is 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline is O=[N+]([O-])c1cc(Cl)c(NCc2ccccn2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is GWZXTGPBYYXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-10-5-9(17(18)19)6-11(14)12(10)16-7-8-3-1-2-4-15-8/h1-6,16H,7H2.
What are the key properties of 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline?
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 298.13 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 104916973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).