5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde

C22H23NO5 — CID 91456587

IUPAC5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(CC(N=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(C=O)c1OC
InChIInChI=1S/C22H23NO5/c1-22(2)8-7-16-12-15(5-6-19(16)28-22)18(23-25)10-14-9-17(13-24)21(27-4)20(11-14)26-3/h5-9,11-13,18H,10H2,1-4H3
InChIKeyMANZKOXDYJBUEB-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.75
Rot. Bonds7

About 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde

5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde (PubChem CID 91456587) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde
PubChem CID91456587
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(CC(N=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(C=O)c1OC
InChIInChI=1S/C22H23NO5/c1-22(2)8-7-16-12-15(5-6-19(16)28-22)18(23-25)10-14-9-17(13-24)21(27-4)20(11-14)26-3/h5-9,11-13,18H,10H2,1-4H3
InChIKeyMANZKOXDYJBUEB-UHFFFAOYSA-N
XLogP4.75
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde (CID 91456587) is 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde is COc1cc(CC(N=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(C=O)c1OC.
What is the InChIKey of 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde?
The InChIKey is MANZKOXDYJBUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2)8-7-16-12-15(5-6-19(16)28-22)18(23-25)10-14-9-17(13-24)21(27-4)20(11-14)26-3/h5-9,11-13,18H,10H2,1-4H3.
What are the key properties of 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde?
5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde has a molecular weight of 381.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethylchromen-6-yl)-2-nitrosoethyl]-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 91456587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).