carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium

C20H19CrNO7 — CID 11015626

IUPACcarbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]=C(CCC1COc2ccccc2O1)N1CCCC1
InChIInChI=1S/C15H19NO2.5CO.Cr/c1-2-8-15-14(7-1)17-12-13(18-15)6-5-11-16-9-3-4-10-16;5*1-2;/h1-2,7-8,13H,3-6,9-10,12H2;;;;;;
InChIKeyQAKVAWOCZVVRBP-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.19
Rot. Bonds4

About carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium

carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium (PubChem CID 11015626) has the molecular formula C20H19CrNO7 and a molecular weight of 437.37 g/mol. Its IUPAC name is carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium.

Molecular Properties

Compound Namecarbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
PubChem CID11015626
Molecular FormulaC20H19CrNO7
Molecular Weight437.37 g/mol
Exact Mass437.06
IUPAC Namecarbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]=C(CCC1COc2ccccc2O1)N1CCCC1
InChIInChI=1S/C15H19NO2.5CO.Cr/c1-2-8-15-14(7-1)17-12-13(18-15)6-5-11-16-9-3-4-10-16;5*1-2;/h1-2,7-8,13H,3-6,9-10,12H2;;;;;;
InChIKeyQAKVAWOCZVVRBP-UHFFFAOYSA-N
XLogP2.19
TPSA121.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
1-(4-benzylpiperazin-1-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647522
1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647518
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 124758079
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium?
The IUPAC name of carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium (CID 11015626) is carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium.
What is the SMILES notation for carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium?
The canonical SMILES for carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]=C(CCC1COc2ccccc2O1)N1CCCC1.
What is the InChIKey of carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium?
The InChIKey is QAKVAWOCZVVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.5CO.Cr/c1-2-8-15-14(7-1)17-12-13(18-15)6-5-11-16-9-3-4-10-16;5*1-2;/h1-2,7-8,13H,3-6,9-10,12H2;;;;;;.
What are the key properties of carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium?
carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium has a molecular weight of 437.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium is sourced from PubChem (CID 11015626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).