N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine

C10H12IN3O2 — CID 66081891

IUPACN-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc(I)ccc1NC1CCNC1
InChIInChI=1S/C10H12IN3O2/c11-7-1-2-9(10(5-7)14(15)16)13-8-3-4-12-6-8/h1-2,5,8,12-13H,3-4,6H2
InChIKeyDGXZBSNWJXALLW-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.97
Rot. Bonds3

About N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine

N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 66081891) has the molecular formula C10H12IN3O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID66081891
Molecular FormulaC10H12IN3O2
Molecular Weight333.13 g/mol
Exact Mass333.00
IUPAC NameN-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc(I)ccc1NC1CCNC1
InChIInChI=1S/C10H12IN3O2/c11-7-1-2-9(10(5-7)14(15)16)13-8-3-4-12-6-8/h1-2,5,8,12-13H,3-4,6H2
InChIKeyDGXZBSNWJXALLW-UHFFFAOYSA-N
XLogP1.97
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
CID 133473641

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine (CID 66081891) is N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine is O=[N+]([O-])c1cc(I)ccc1NC1CCNC1.
What is the InChIKey of N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is DGXZBSNWJXALLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O2/c11-7-1-2-9(10(5-7)14(15)16)13-8-3-4-12-6-8/h1-2,5,8,12-13H,3-4,6H2.
What are the key properties of N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine?
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 333.13 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 66081891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).