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

C17H19N2O3+ — CID 6944476

IUPAC[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
SMILESO=[N+]([O-])c1cccc(C[NH2+]C[C@@H]2OCCc3ccccc32)c1
InChIInChI=1S/C17H18N2O3/c20-19(21)15-6-3-4-13(10-15)11-18-12-17-16-7-2-1-5-14(16)8-9-22-17/h1-7,10,17-18H,8-9,11-12H2/p+1/t17-/m0/s1
InChIKeyOHTXWGMBBIFHDC-KRWDZBQOSA-O
MW299.35 g/mol
LogP1.97
Rot. Bonds5

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

[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium (PubChem CID 6944476) has the molecular formula C17H19N2O3+ and a molecular weight of 299.35 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
PubChem CID6944476
Molecular FormulaC17H19N2O3+
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
SMILESO=[N+]([O-])c1cccc(C[NH2+]C[C@@H]2OCCc3ccccc32)c1
InChIInChI=1S/C17H18N2O3/c20-19(21)15-6-3-4-13(10-15)11-18-12-17-16-7-2-1-5-14(16)8-9-22-17/h1-7,10,17-18H,8-9,11-12H2/p+1/t17-/m0/s1
InChIKeyOHTXWGMBBIFHDC-KRWDZBQOSA-O
XLogP1.97
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
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

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
CID 790021
1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459139
2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
CID 2055611
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
1-bromo-2-[(3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471251
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 162399611
1-adamantyl-[(3-nitrophenyl)methyl]azanium
CID 7079764
1-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 150686618
N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
CID 71724192

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium?
The IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium (CID 6944476) is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium is O=[N+]([O-])c1cccc(C[NH2+]C[C@@H]2OCCc3ccccc32)c1.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium?
The InChIKey is OHTXWGMBBIFHDC-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H18N2O3/c20-19(21)15-6-3-4-13(10-15)11-18-12-17-16-7-2-1-5-14(16)8-9-22-17/h1-7,10,17-18H,8-9,11-12H2/p+1/t17-/m0/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium?
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium has a molecular weight of 299.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium is sourced from PubChem (CID 6944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).