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

C17H13NO4 — CID 57332465

IUPAC(4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
SMILESO=CC1=C(c2ccccc2)Oc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H13NO4/c19-11-15-14(10-18(20)21)13-8-4-5-9-16(13)22-17(15)12-6-2-1-3-7-12/h1-9,11,14H,10H2/t14-/m1/s1
InChIKeyOZBABBSHTLBPKL-CQSZACIVSA-N
MW295.29 g/mol
LogP3.05
Rot. Bonds4

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

(4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde (PubChem CID 57332465) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
PubChem CID57332465
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
SMILESO=CC1=C(c2ccccc2)Oc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H13NO4/c19-11-15-14(10-18(20)21)13-8-4-5-9-16(13)22-17(15)12-6-2-1-3-7-12/h1-9,11,14H,10H2/t14-/m1/s1
InChIKeyOZBABBSHTLBPKL-CQSZACIVSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.05
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)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The IUPAC name of (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde (CID 57332465) is (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde.
What is the SMILES notation for (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The canonical SMILES for (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde is O=CC1=C(c2ccccc2)Oc2ccccc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The InChIKey is OZBABBSHTLBPKL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13NO4/c19-11-15-14(10-18(20)21)13-8-4-5-9-16(13)22-17(15)12-6-2-1-3-7-12/h1-9,11,14H,10H2/t14-/m1/s1.
What are the key properties of (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
(4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde has a molecular weight of 295.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde is sourced from PubChem (CID 57332465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).