(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde

C17H12ClNO4 — CID 134942698

IUPAC(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
SMILESO=CC1=C(c2ccccc2)Oc2ccc(Cl)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H12ClNO4/c18-12-6-7-16-13(8-12)14(9-19(21)22)15(10-20)17(23-16)11-4-2-1-3-5-11/h1-8,10,14H,9H2/t14-/m1/s1
InChIKeyWNPUNCDBKADPOC-CQSZACIVSA-N
MW329.74 g/mol
LogP3.70
Rot. Bonds4

About (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde

(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde (PubChem CID 134942698) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
PubChem CID134942698
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
SMILESO=CC1=C(c2ccccc2)Oc2ccc(Cl)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H12ClNO4/c18-12-6-7-16-13(8-12)14(9-19(21)22)15(10-20)17(23-16)11-4-2-1-3-5-11/h1-8,10,14H,9H2/t14-/m1/s1
InChIKeyWNPUNCDBKADPOC-CQSZACIVSA-N
XLogP3.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.70
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 (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The IUPAC name of (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde (CID 134942698) is (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde.
What is the SMILES notation for (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The canonical SMILES for (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde is O=CC1=C(c2ccccc2)Oc2ccc(Cl)cc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The InChIKey is WNPUNCDBKADPOC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-12-6-7-16-13(8-12)14(9-19(21)22)15(10-20)17(23-16)11-4-2-1-3-5-11/h1-8,10,14H,9H2/t14-/m1/s1.
What are the key properties of (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde has a molecular weight of 329.74 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde is sourced from PubChem (CID 134942698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).