(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone

C14H14Cl2N2O3 — CID 63762424

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H14Cl2N2O3/c15-8-1-4-12(13(7-8)18(20)21)14(19)17-10-2-3-11(17)6-9(16)5-10/h1,4,7,9-11H,2-3,5-6H2
InChIKeyIYRXSEZSSKXXDO-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.62
Rot. Bonds2

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone (PubChem CID 63762424) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
PubChem CID63762424
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H14Cl2N2O3/c15-8-1-4-12(13(7-8)18(20)21)14(19)17-10-2-3-11(17)6-9(16)5-10/h1,4,7,9-11H,2-3,5-6H2
InChIKeyIYRXSEZSSKXXDO-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
CID 61234044

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone (CID 63762424) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is IYRXSEZSSKXXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c15-8-1-4-12(13(7-8)18(20)21)14(19)17-10-2-3-11(17)6-9(16)5-10/h1,4,7,9-11H,2-3,5-6H2.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone has a molecular weight of 329.18 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 63762424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).