2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline

C13H11Cl2N3O2 — CID 104917126

IUPAC2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCc2cccnc2)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O2/c14-11-6-10(18(19)20)7-12(15)13(11)17-5-3-9-2-1-4-16-8-9/h1-2,4,6-8,17H,3,5H2
InChIKeyDCCDNQJMJBUBGN-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.95
Rot. Bonds5

About 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline

2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline (PubChem CID 104917126) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
PubChem CID104917126
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCc2cccnc2)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O2/c14-11-6-10(18(19)20)7-12(15)13(11)17-5-3-9-2-1-4-16-8-9/h1-2,4,6-8,17H,3,5H2
InChIKeyDCCDNQJMJBUBGN-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.95
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-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
2,3-difluoro-6-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 62533658
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
CID 106891512
3-nitro-5-(3-pyridin-3-ylpropyl)aniline
CID 173252206
6-methyl-5-nitro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 80718289
3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 80790211
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912
3-chloro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 60914274
2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
CID 55026530

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline?
The IUPAC name of 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline (CID 104917126) is 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline is O=[N+]([O-])c1cc(Cl)c(NCCc2cccnc2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline?
The InChIKey is DCCDNQJMJBUBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c14-11-6-10(18(19)20)7-12(15)13(11)17-5-3-9-2-1-4-16-8-9/h1-2,4,6-8,17H,3,5H2.
What are the key properties of 2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline?
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline has a molecular weight of 312.16 g/mol, XLogP of 3.95, 5 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-(2-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 104917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).