(3-methylbutanoylamino) azulene-2-carboxylate

C16H17NO3 — CID 174661841

IUPAC(3-methylbutanoylamino) azulene-2-carboxylate
SMILESCC(C)CC(=O)NOC(=O)c1cc2cccccc-2c1
InChIInChI=1S/C16H17NO3/c1-11(2)8-15(18)17-20-16(19)14-9-12-6-4-3-5-7-13(12)10-14/h3-7,9-11H,8H2,1-2H3,(H,17,18)
InChIKeyRDHLZGDHOGNYMJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.03
Rot. Bonds3

About (3-methylbutanoylamino) azulene-2-carboxylate

(3-methylbutanoylamino) azulene-2-carboxylate (PubChem CID 174661841) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3-methylbutanoylamino) azulene-2-carboxylate.

Molecular Properties

Compound Name(3-methylbutanoylamino) azulene-2-carboxylate
PubChem CID174661841
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(3-methylbutanoylamino) azulene-2-carboxylate
SMILESCC(C)CC(=O)NOC(=O)c1cc2cccccc-2c1
InChIInChI=1S/C16H17NO3/c1-11(2)8-15(18)17-20-16(19)14-9-12-6-4-3-5-7-13(12)10-14/h3-7,9-11H,8H2,1-2H3,(H,17,18)
InChIKeyRDHLZGDHOGNYMJ-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylbutanoylamino) azulene-2-carboxylate?
The IUPAC name of (3-methylbutanoylamino) azulene-2-carboxylate (CID 174661841) is (3-methylbutanoylamino) azulene-2-carboxylate.
What is the SMILES notation for (3-methylbutanoylamino) azulene-2-carboxylate?
The canonical SMILES for (3-methylbutanoylamino) azulene-2-carboxylate is CC(C)CC(=O)NOC(=O)c1cc2cccccc-2c1.
What is the InChIKey of (3-methylbutanoylamino) azulene-2-carboxylate?
The InChIKey is RDHLZGDHOGNYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(2)8-15(18)17-20-16(19)14-9-12-6-4-3-5-7-13(12)10-14/h3-7,9-11H,8H2,1-2H3,(H,17,18).
What are the key properties of (3-methylbutanoylamino) azulene-2-carboxylate?
(3-methylbutanoylamino) azulene-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbutanoylamino) azulene-2-carboxylate is sourced from PubChem (CID 174661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).