2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline

C13H12ClN3O2 — CID 9282895

IUPAC2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O2/c14-12-9-11(17(18)19)4-5-13(12)16-8-6-10-3-1-2-7-15-10/h1-5,7,9,16H,6,8H2
InChIKeyWHLRYDHBBDGRQV-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.30
Rot. Bonds5

About 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline

2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline (PubChem CID 9282895) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
PubChem CID9282895
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O2/c14-12-9-11(17(18)19)4-5-13(12)16-8-6-10-3-1-2-7-15-10/h1-5,7,9,16H,6,8H2
InChIKeyWHLRYDHBBDGRQV-UHFFFAOYSA-N
XLogP3.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.30
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-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2-chloro-4-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60721568
2-chloro-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43718883
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline?
The IUPAC name of 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline (CID 9282895) is 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline?
The canonical SMILES for 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCc2ccccn2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline?
The InChIKey is WHLRYDHBBDGRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-12-9-11(17(18)19)4-5-13(12)16-8-6-10-3-1-2-7-15-10/h1-5,7,9,16H,6,8H2.
What are the key properties of 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline?
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline has a molecular weight of 277.71 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 9282895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).