ethyl 4-(5-isocyanoindazol-2-yl)butanoate

C14H15N3O2 — CID 59316801

IUPACethyl 4-(5-isocyanoindazol-2-yl)butanoate
SMILES[C-]#[N+]c1ccc2nn(CCCC(=O)OCC)cc2c1
InChIInChI=1S/C14H15N3O2/c1-3-19-14(18)5-4-8-17-10-11-9-12(15-2)6-7-13(11)16-17/h6-7,9-10H,3-5,8H2,1H3
InChIKeyVOPKBRNFBPVJQD-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-(5-isocyanoindazol-2-yl)butanoate

ethyl 4-(5-isocyanoindazol-2-yl)butanoate (PubChem CID 59316801) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 4-(5-isocyanoindazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-isocyanoindazol-2-yl)butanoate
PubChem CID59316801
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl 4-(5-isocyanoindazol-2-yl)butanoate
SMILES[C-]#[N+]c1ccc2nn(CCCC(=O)OCC)cc2c1
InChIInChI=1S/C14H15N3O2/c1-3-19-14(18)5-4-8-17-10-11-9-12(15-2)6-7-13(11)16-17/h6-7,9-10H,3-5,8H2,1H3
InChIKeyVOPKBRNFBPVJQD-UHFFFAOYSA-N
XLogP2.93
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-isocyanoindazol-2-yl)butanoate?
The IUPAC name of ethyl 4-(5-isocyanoindazol-2-yl)butanoate (CID 59316801) is ethyl 4-(5-isocyanoindazol-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-isocyanoindazol-2-yl)butanoate?
The canonical SMILES for ethyl 4-(5-isocyanoindazol-2-yl)butanoate is [C-]#[N+]c1ccc2nn(CCCC(=O)OCC)cc2c1.
What is the InChIKey of ethyl 4-(5-isocyanoindazol-2-yl)butanoate?
The InChIKey is VOPKBRNFBPVJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-19-14(18)5-4-8-17-10-11-9-12(15-2)6-7-13(11)16-17/h6-7,9-10H,3-5,8H2,1H3.
What are the key properties of ethyl 4-(5-isocyanoindazol-2-yl)butanoate?
ethyl 4-(5-isocyanoindazol-2-yl)butanoate has a molecular weight of 257.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-isocyanoindazol-2-yl)butanoate is sourced from PubChem (CID 59316801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).