4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline

C12H15Cl2N3O2 — CID 114794343

IUPAC4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCC1CCCN1
InChIInChI=1S/C12H15Cl2N3O2/c13-9-6-11(12(17(18)19)7-10(9)14)16-5-3-8-2-1-4-15-8/h6-8,15-16H,1-5H2
InChIKeyJKIVXEBMCKTBGS-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.46
Rot. Bonds5

About 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline

4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline (PubChem CID 114794343) has the molecular formula C12H15Cl2N3O2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline.

Molecular Properties

Compound Name4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
PubChem CID114794343
Molecular FormulaC12H15Cl2N3O2
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCC1CCCN1
InChIInChI=1S/C12H15Cl2N3O2/c13-9-6-11(12(17(18)19)7-10(9)14)16-5-3-8-2-1-4-15-8/h6-8,15-16H,1-5H2
InChIKeyJKIVXEBMCKTBGS-UHFFFAOYSA-N
XLogP3.46
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114794496
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
8-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]quinolin-5-amine
CID 104973546
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
CID 103142364
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
The IUPAC name of 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline (CID 114794343) is 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline.
What is the SMILES notation for 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
The canonical SMILES for 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline is O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCC1CCCN1.
What is the InChIKey of 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
The InChIKey is JKIVXEBMCKTBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2/c13-9-6-11(12(17(18)19)7-10(9)14)16-5-3-8-2-1-4-15-8/h6-8,15-16H,1-5H2.
What are the key properties of 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline?
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline has a molecular weight of 304.18 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline is sourced from PubChem (CID 114794343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).