dipropan-2-yl 2-diazopropanedioate

C9H14N2O4 — CID 102531779

IUPACdipropan-2-yl 2-diazopropanedioate
SMILESCC(C)OC(=O)C(=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C9H14N2O4/c1-5(2)14-8(12)7(11-10)9(13)15-6(3)4/h5-6H,1-4H3
InChIKeyJNJDPBGLTIJEHK-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.56
Rot. Bonds4

About dipropan-2-yl 2-diazopropanedioate

dipropan-2-yl 2-diazopropanedioate (PubChem CID 102531779) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is dipropan-2-yl 2-diazopropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-diazopropanedioate
PubChem CID102531779
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Namedipropan-2-yl 2-diazopropanedioate
SMILESCC(C)OC(=O)C(=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C9H14N2O4/c1-5(2)14-8(12)7(11-10)9(13)15-6(3)4/h5-6H,1-4H3
InChIKeyJNJDPBGLTIJEHK-UHFFFAOYSA-N
XLogP0.56
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,3-Di-tert-butyl 2-diazopropanedioate
CID 5014600
Diethyl 2-diazomalonate
CID 3296813
Diethyl hydrazinylidenepropanedioate
CID 291103
1-O-ethyl 3-O-methyl 2-diazopropanedioate
CID 85599539
(3-Ethoxy-3-oxopropyl) 2-diazopropanoate
CID 176430462
Bis-(ethoxycarbonyl)isopropoxyiminomethane
CID 583590
Ethyl 2-diazo-3-(2-methoxyethoxy)propanoate
CID 72770448
1-O-ethyl 3-O-(2-methylpropyl) 2-diazopropanedioate
CID 85966527
Dipropan-2-yl 2-hydroxyiminopropanedioate
CID 22104798
Dibutyl 2-diazopropanedioate
CID 57073057
1-O-ethyl 3-O-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl) 2-diazopropanedioate
CID 72263927
3-O-tert-butyl 1-O-methyl 2-diazopropanedioate
CID 85816872

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-diazopropanedioate?
The IUPAC name of dipropan-2-yl 2-diazopropanedioate (CID 102531779) is dipropan-2-yl 2-diazopropanedioate.
What is the SMILES notation for dipropan-2-yl 2-diazopropanedioate?
The canonical SMILES for dipropan-2-yl 2-diazopropanedioate is CC(C)OC(=O)C(=[N+]=[N-])C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-diazopropanedioate?
The InChIKey is JNJDPBGLTIJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5(2)14-8(12)7(11-10)9(13)15-6(3)4/h5-6H,1-4H3.
What are the key properties of dipropan-2-yl 2-diazopropanedioate?
dipropan-2-yl 2-diazopropanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-diazopropanedioate is sourced from PubChem (CID 102531779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).