(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde

C11H11NO4 — CID 71481448

IUPAC(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
SMILESO=C[C@H]1COc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c13-6-8-7-16-11-4-2-1-3-9(11)10(8)5-12(14)15/h1-4,6,8,10H,5,7H2/t8-,10+/m0/s1
InChIKeyAXGOWPJFUNQQRT-WCBMZHEXSA-N
MW221.21 g/mol
LogP1.25
Rot. Bonds3

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

(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde (PubChem CID 71481448) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
PubChem CID71481448
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
SMILESO=C[C@H]1COc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c13-6-8-7-16-11-4-2-1-3-9(11)10(8)5-12(14)15/h1-4,6,8,10H,5,7H2/t8-,10+/m0/s1
InChIKeyAXGOWPJFUNQQRT-WCBMZHEXSA-N
XLogP1.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.25
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 (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
The IUPAC name of (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde (CID 71481448) is (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde.
What is the SMILES notation for (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
The canonical SMILES for (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde is O=C[C@H]1COc2ccccc2[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
The InChIKey is AXGOWPJFUNQQRT-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H11NO4/c13-6-8-7-16-11-4-2-1-3-9(11)10(8)5-12(14)15/h1-4,6,8,10H,5,7H2/t8-,10+/m0/s1.
What are the key properties of (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde has a molecular weight of 221.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 71481448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).