(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde

C16H10BrNO4 — CID 102365606

IUPAC(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde
SMILESO=CC1=Cc2cc(Br)ccc2O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10BrNO4/c17-12-5-6-15-10(8-12)7-11(9-19)16(22-15)13-3-1-2-4-14(13)18(20)21/h1-9,16H/t16-/m0/s1
InChIKeyLCLKKPAQPMZHJQ-INIZCTEOSA-N
MW360.16 g/mol
LogP4.07
Rot. Bonds3

About (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde

(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde (PubChem CID 102365606) has the molecular formula C16H10BrNO4 and a molecular weight of 360.16 g/mol. Its IUPAC name is (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde
PubChem CID102365606
Molecular FormulaC16H10BrNO4
Molecular Weight360.16 g/mol
Exact Mass358.98
IUPAC Name(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde
SMILESO=CC1=Cc2cc(Br)ccc2O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10BrNO4/c17-12-5-6-15-10(8-12)7-11(9-19)16(22-15)13-3-1-2-4-14(13)18(20)21/h1-9,16H/t16-/m0/s1
InChIKeyLCLKKPAQPMZHJQ-INIZCTEOSA-N
XLogP4.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde?
The IUPAC name of (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde (CID 102365606) is (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde.
What is the SMILES notation for (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde?
The canonical SMILES for (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde is O=CC1=Cc2cc(Br)ccc2O[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde?
The InChIKey is LCLKKPAQPMZHJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H10BrNO4/c17-12-5-6-15-10(8-12)7-11(9-19)16(22-15)13-3-1-2-4-14(13)18(20)21/h1-9,16H/t16-/m0/s1.
What are the key properties of (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde?
(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde has a molecular weight of 360.16 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 102365606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).