methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate

C12H17N3O3 — CID 20651736

IUPACmethyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
SMILESC=CCOC1C=C(C(=O)OC)CC(N=[N+]=[N-])C1C
InChIInChI=1S/C12H17N3O3/c1-4-5-18-11-7-9(12(16)17-3)6-10(8(11)2)14-15-13/h4,7-8,10-11H,1,5-6H2,2-3H3
InChIKeyBSGQKMJIGGRJSB-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.38
Rot. Bonds5

About methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate

methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate (PubChem CID 20651736) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
PubChem CID20651736
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
SMILESC=CCOC1C=C(C(=O)OC)CC(N=[N+]=[N-])C1C
InChIInChI=1S/C12H17N3O3/c1-4-5-18-11-7-9(12(16)17-3)6-10(8(11)2)14-15-13/h4,7-8,10-11H,1,5-6H2,2-3H3
InChIKeyBSGQKMJIGGRJSB-UHFFFAOYSA-N
XLogP2.38
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate?
The IUPAC name of methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate (CID 20651736) is methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate is C=CCOC1C=C(C(=O)OC)CC(N=[N+]=[N-])C1C.
What is the InChIKey of methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate?
The InChIKey is BSGQKMJIGGRJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-5-18-11-7-9(12(16)17-3)6-10(8(11)2)14-15-13/h4,7-8,10-11H,1,5-6H2,2-3H3.
What are the key properties of methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate?
methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate is sourced from PubChem (CID 20651736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).