1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H21ClN2O2 — CID 2846133

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN1CCCC2CCCCC21
InChIInChI=1S/C16H21ClN2O2/c17-14-7-8-16(19(20)21)13(10-14)11-18-9-3-5-12-4-1-2-6-15(12)18/h7-8,10,12,15H,1-6,9,11H2
InChIKeySOUCLYRTNZEQAC-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.40
Rot. Bonds3

About 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 2846133) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID2846133
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN1CCCC2CCCCC21
InChIInChI=1S/C16H21ClN2O2/c17-14-7-8-16(19(20)21)13(10-14)11-18-9-3-5-12-4-1-2-6-15(12)18/h7-8,10,12,15H,1-6,9,11H2
InChIKeySOUCLYRTNZEQAC-UHFFFAOYSA-N
XLogP4.40
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928451
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 129382032
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 11926117
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline
CID 10804408
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
CID 79556979

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 2846133) is 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=[N+]([O-])c1ccc(Cl)cc1CN1CCCC2CCCCC21.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is SOUCLYRTNZEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-14-7-8-16(19(20)21)13(10-14)11-18-9-3-5-12-4-1-2-6-15(12)18/h7-8,10,12,15H,1-6,9,11H2.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 308.81 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 2846133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).