methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C19H20N2O5 — CID 97219426

IUPACmethyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2CCN1CCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-25-19(22)18-17-8-3-2-5-14(17)9-10-20(18)11-12-26-16-7-4-6-15(13-16)21(23)24/h2-8,13,18H,9-12H2,1H3/t18-/m0/s1
InChIKeyZRQLEERNAMZZRX-SFHVURJKSA-N
MW356.38 g/mol
LogP2.75
Rot. Bonds6

About methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 97219426) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID97219426
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2CCN1CCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-25-19(22)18-17-8-3-2-5-14(17)9-10-20(18)11-12-26-16-7-4-6-15(13-16)21(23)24/h2-8,13,18H,9-12H2,1H3/t18-/m0/s1
InChIKeyZRQLEERNAMZZRX-SFHVURJKSA-N
XLogP2.75
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-(furan-2-yl)-2-[4-[2-(3-nitrophenoxy)ethyl]morpholin-3-yl]ethanone
CID 71848604
4-(3-nitrophenoxy)butan-2-one
CID 60693072
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 53390923
methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 120901350
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
1-nitro-3-octoxybenzene
CID 3442932
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 97219426) is methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)[C@@H]1c2ccccc2CCN1CCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is ZRQLEERNAMZZRX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-19(22)18-17-8-3-2-5-14(17)9-10-20(18)11-12-26-16-7-4-6-15(13-16)21(23)24/h2-8,13,18H,9-12H2,1H3/t18-/m0/s1.
What are the key properties of methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 97219426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).