(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride

C14H18ClN3O3 — CID 86815183

IUPAC(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride
SMILESCl.NC1CCC2CN(C(=O)c3ccccc3[N+](=O)[O-])CC12
InChIInChI=1S/C14H17N3O3.ClH/c15-12-6-5-9-7-16(8-11(9)12)14(18)10-3-1-2-4-13(10)17(19)20;/h1-4,9,11-12H,5-8,15H2;1H
InChIKeyMSKGMJPOAJIJJP-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.83
Rot. Bonds2

About (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride

(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride (PubChem CID 86815183) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride
PubChem CID86815183
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride
SMILESCl.NC1CCC2CN(C(=O)c3ccccc3[N+](=O)[O-])CC12
InChIInChI=1S/C14H17N3O3.ClH/c15-12-6-5-9-7-16(8-11(9)12)14(18)10-3-1-2-4-13(10)17(19)20;/h1-4,9,11-12H,5-8,15H2;1H
InChIKeyMSKGMJPOAJIJJP-UHFFFAOYSA-N
XLogP1.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.83
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'}

Analyze (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
CID 99823408
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
CID 102679816
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone
CID 72697627
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
CID 61234044
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81210238

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride (CID 86815183) is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride is Cl.NC1CCC2CN(C(=O)c3ccccc3[N+](=O)[O-])CC12.
What is the InChIKey of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride?
The InChIKey is MSKGMJPOAJIJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c15-12-6-5-9-7-16(8-11(9)12)14(18)10-3-1-2-4-13(10)17(19)20;/h1-4,9,11-12H,5-8,15H2;1H.
What are the key properties of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride?
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 86815183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).