N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C13H16ClN3O2 — CID 82853205

IUPACN-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1ccc(Cl)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C13H16ClN3O2/c14-10-4-3-9(17(18)19)8-12(10)15-11-5-7-16-6-1-2-13(11)16/h3-4,8,11,13,15H,1-2,5-7H2
InChIKeyKVTWUUAGOFXKTB-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.90
Rot. Bonds3

About N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 82853205) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID82853205
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC NameN-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1ccc(Cl)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C13H16ClN3O2/c14-10-4-3-9(17(18)19)8-12(10)15-11-5-7-16-6-1-2-13(11)16/h3-4,8,11,13,15H,1-2,5-7H2
InChIKeyKVTWUUAGOFXKTB-UHFFFAOYSA-N
XLogP2.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.90
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

N-(2,4,5-trichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853439
N-[4-chloro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]methanesulfonamide
CID 82823552
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
N-(3,5-difluoro-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 115507852
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
4-(2-chloro-5-nitroanilino)cyclohexan-1-ol
CID 106593945
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 27518345
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 124719658
2-chloro-N-(dicyclopropylmethyl)-5-nitroaniline
CID 43718933
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80786350

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 82853205) is N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is O=[N+]([O-])c1ccc(Cl)c(NC2CCN3CCCC23)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is KVTWUUAGOFXKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-10-4-3-9(17(18)19)8-12(10)15-11-5-7-16-6-1-2-13(11)16/h3-4,8,11,13,15H,1-2,5-7H2.
What are the key properties of N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 281.74 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 82853205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).