N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine

C17H16N2O3 — CID 790021

IUPACN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C17H16N2O3/c20-19(21)15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-22-17/h1-8,11,17H,9-10,12H2/b18-11+/t17-/m0/s1
InChIKeyFXVSKLPRENXYFM-SZLZGVTBSA-N
MW296.33 g/mol
LogP3.33
Rot. Bonds4

About N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine (PubChem CID 790021) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
PubChem CID790021
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C17H16N2O3/c20-19(21)15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-22-17/h1-8,11,17H,9-10,12H2/b18-11+/t17-/m0/s1
InChIKeyFXVSKLPRENXYFM-SZLZGVTBSA-N
XLogP3.33
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
CID 755342
5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
CID 911185
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
CID 3119442
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
CID 785961
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
CID 6944476
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2,4-dimethoxyphenyl)methanimine
CID 739195
N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
CID 71724192
1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine
CID 59334459
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
2-[[(4-nitrophenyl)methylideneamino]methyl]phenol
CID 24749899

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine (CID 790021) is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1.
What is the InChIKey of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is FXVSKLPRENXYFM-SZLZGVTBSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-19(21)15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-22-17/h1-8,11,17H,9-10,12H2/b18-11+/t17-/m0/s1.
What are the key properties of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine?
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 296.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 790021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).