[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine

C11H14ClN3O2 — CID 115471938

IUPAC[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O2/c12-8-3-4-10(15(16)17)11(6-8)14-5-1-2-9(14)7-13/h3-4,6,9H,1-2,5,7,13H2
InChIKeySXNUNMHOWNBJKQ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.18
Rot. Bonds3

About [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine

[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine (PubChem CID 115471938) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
PubChem CID115471938
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O2/c12-8-3-4-10(15(16)17)11(6-8)14-5-1-2-9(14)7-13/h3-4,6,9H,1-2,5,7,13H2
InChIKeySXNUNMHOWNBJKQ-UHFFFAOYSA-N
XLogP2.18
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.18
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

[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 115471870
2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 115471874
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
CID 113284607
[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
CID 115313251
2-[2-(aminomethyl)piperidin-1-yl]-4-chlorobenzamide
CID 63082965
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
1-(5-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 115471846
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine (CID 115471938) is [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine is NCC1CCCN1c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The InChIKey is SXNUNMHOWNBJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-8-3-4-10(15(16)17)11(6-8)14-5-1-2-9(14)7-13/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine has a molecular weight of 255.70 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).