(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene

C17H16ClNO4 — CID 102140324

IUPAC(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene
SMILESCOc1ccc2c(c1)C[C@H](C)O[C@@H]2c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClNO4/c1-10-7-11-8-13(22-2)4-5-14(11)17(23-10)15-9-12(19(20)21)3-6-16(15)18/h3-6,8-10,17H,7H2,1-2H3/t10-,17-/m0/s1
InChIKeyUDISHSFENXDICJ-BTDLBPIBSA-N
MW333.77 g/mol
LogP4.31
Rot. Bonds3

About (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene

(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene (PubChem CID 102140324) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene
PubChem CID102140324
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene
SMILESCOc1ccc2c(c1)C[C@H](C)O[C@@H]2c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClNO4/c1-10-7-11-8-13(22-2)4-5-14(11)17(23-10)15-9-12(19(20)21)3-6-16(15)18/h3-6,8-10,17H,7H2,1-2H3/t10-,17-/m0/s1
InChIKeyUDISHSFENXDICJ-BTDLBPIBSA-N
XLogP4.31
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 21249974
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CID 6969686
(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433691
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
(5S)-5-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 129411077
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433694
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene (CID 102140324) is (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene is COc1ccc2c(c1)C[C@H](C)O[C@@H]2c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is UDISHSFENXDICJ-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-7-11-8-13(22-2)4-5-14(11)17(23-10)15-9-12(19(20)21)3-6-16(15)18/h3-6,8-10,17H,7H2,1-2H3/t10-,17-/m0/s1.
What are the key properties of (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene?
(1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 333.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(2-chloro-5-nitrophenyl)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 102140324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).