(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene

C19H11Cl2NO3 — CID 7221489

IUPAC(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene
SMILESO=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C19H11Cl2NO3/c20-14-6-3-7-15(21)18(14)19-16(22(23)24)10-13-12-5-2-1-4-11(12)8-9-17(13)25-19/h1-10,19H/t19-/m1/s1
InChIKeyQDGLOAMKOHXCSD-LJQANCHMSA-N
MW372.21 g/mol
LogP5.90
Rot. Bonds2

About (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene

(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene (PubChem CID 7221489) has the molecular formula C19H11Cl2NO3 and a molecular weight of 372.21 g/mol. Its IUPAC name is (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene.

Molecular Properties

Compound Name(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene
PubChem CID7221489
Molecular FormulaC19H11Cl2NO3
Molecular Weight372.21 g/mol
Exact Mass371.01
IUPAC Name(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene
SMILESO=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C19H11Cl2NO3/c20-14-6-3-7-15(21)18(14)19-16(22(23)24)10-13-12-5-2-1-4-11(12)8-9-17(13)25-19/h1-10,19H/t19-/m1/s1
InChIKeyQDGLOAMKOHXCSD-LJQANCHMSA-N
XLogP5.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene?
The IUPAC name of (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene (CID 7221489) is (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene.
What is the SMILES notation for (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene?
The canonical SMILES for (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene is O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene?
The InChIKey is QDGLOAMKOHXCSD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H11Cl2NO3/c20-14-6-3-7-15(21)18(14)19-16(22(23)24)10-13-12-5-2-1-4-11(12)8-9-17(13)25-19/h1-10,19H/t19-/m1/s1.
What are the key properties of (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene?
(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene has a molecular weight of 372.21 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene is sourced from PubChem (CID 7221489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).