4-chloro-2-nitro-5-pyrrolidin-1-ylaniline

C10H12ClN3O2 — CID 3613709

IUPAC4-chloro-2-nitro-5-pyrrolidin-1-ylaniline
SMILESNc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O2/c11-7-5-10(14(15)16)8(12)6-9(7)13-3-1-2-4-13/h5-6H,1-4,12H2
InChIKeyLNMLENQCZLQTDO-UHFFFAOYSA-N
MW241.68 g/mol
LogP2.43
Rot. Bonds2

About 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline

4-chloro-2-nitro-5-pyrrolidin-1-ylaniline (PubChem CID 3613709) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name4-chloro-2-nitro-5-pyrrolidin-1-ylaniline
PubChem CID3613709
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name4-chloro-2-nitro-5-pyrrolidin-1-ylaniline
SMILESNc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O2/c11-7-5-10(14(15)16)8(12)6-9(7)13-3-1-2-4-13/h5-6H,1-4,12H2
InChIKeyLNMLENQCZLQTDO-UHFFFAOYSA-N
XLogP2.43
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chloro-2-nitrophenyl)pyrrolidine
CID 285321
4-Chloro-5-morpholino-2-nitroaniline
CID 3779330
Pyrrolidine, 1-(2-chloro-4-nitrophenyl)-
CID 108707
HC Yellow no. 10
CID 3621694
2-((4-Amino-2-chloro-5-nitrophenyl)amino)ethanol
CID 5490271
1,1'-(2-Chloro-4-nitro-1,3-phenylene)dipiperidine
CID 2841163
2-Chloro-5-(4-methyl-1-piperidinyl)-4-nitroaniline
CID 2921571
1-(5-Chloro-2-nitrophenyl)pyrrolidine
CID 3096078
1,4-Benzenediamine, 2-chloro-5-nitro-
CID 5484290
N'-(4-chloro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 2829597
2-Chloro-4-nitro-5-piperazin-1-ylaniline
CID 2918662
2-Chloro-4-nitro-5-(piperidin-1-yl)aniline
CID 3100197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline?
The IUPAC name of 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline (CID 3613709) is 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline.
What is the SMILES notation for 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline?
The canonical SMILES for 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline is Nc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline?
The InChIKey is LNMLENQCZLQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-7-5-10(14(15)16)8(12)6-9(7)13-3-1-2-4-13/h5-6H,1-4,12H2.
What are the key properties of 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline?
4-chloro-2-nitro-5-pyrrolidin-1-ylaniline has a molecular weight of 241.68 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-5-pyrrolidin-1-ylaniline is sourced from PubChem (CID 3613709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).