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

C16H21ClN2O2 — CID 43620358

IUPAC2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc(CN2CCC3CCCCC3C2)ccc1Cl
InChIInChI=1S/C16H21ClN2O2/c17-15-6-5-12(9-16(15)19(20)21)10-18-8-7-13-3-1-2-4-14(13)11-18/h5-6,9,13-14H,1-4,7-8,10-11H2
InChIKeyWYTCJTQVBFNOIR-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.26
Rot. Bonds3

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

2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 43620358) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID43620358
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc(CN2CCC3CCCCC3C2)ccc1Cl
InChIInChI=1S/C16H21ClN2O2/c17-15-6-5-12(9-16(15)19(20)21)10-18-8-7-13-3-1-2-4-14(13)11-18/h5-6,9,13-14H,1-4,7-8,10-11H2
InChIKeyWYTCJTQVBFNOIR-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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

(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103886958
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
CID 82973359
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 43620358) is 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=[N+]([O-])c1cc(CN2CCC3CCCCC3C2)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is WYTCJTQVBFNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-15-6-5-12(9-16(15)19(20)21)10-18-8-7-13-3-1-2-4-14(13)11-18/h5-6,9,13-14H,1-4,7-8,10-11H2.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 308.81 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 43620358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).