(3-acetamidocyclohexa-1,5-dien-1-yl) formate

C9H11NO3 — CID 57143476

IUPAC(3-acetamidocyclohexa-1,5-dien-1-yl) formate
SMILESCC(=O)NC1C=C(OC=O)C=CC1
InChIInChI=1S/C9H11NO3/c1-7(12)10-8-3-2-4-9(5-8)13-6-11/h2,4-6,8H,3H2,1H3,(H,10,12)
InChIKeyHLVVPUXOXWSZOJ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.51
Rot. Bonds3

About (3-acetamidocyclohexa-1,5-dien-1-yl) formate

(3-acetamidocyclohexa-1,5-dien-1-yl) formate (PubChem CID 57143476) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (3-acetamidocyclohexa-1,5-dien-1-yl) formate.

Molecular Properties

Compound Name(3-acetamidocyclohexa-1,5-dien-1-yl) formate
PubChem CID57143476
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(3-acetamidocyclohexa-1,5-dien-1-yl) formate
SMILESCC(=O)NC1C=C(OC=O)C=CC1
InChIInChI=1S/C9H11NO3/c1-7(12)10-8-3-2-4-9(5-8)13-6-11/h2,4-6,8H,3H2,1H3,(H,10,12)
InChIKeyHLVVPUXOXWSZOJ-UHFFFAOYSA-N
XLogP0.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamidocyclohexa-1,5-dien-1-yl) formate?
The IUPAC name of (3-acetamidocyclohexa-1,5-dien-1-yl) formate (CID 57143476) is (3-acetamidocyclohexa-1,5-dien-1-yl) formate.
What is the SMILES notation for (3-acetamidocyclohexa-1,5-dien-1-yl) formate?
The canonical SMILES for (3-acetamidocyclohexa-1,5-dien-1-yl) formate is CC(=O)NC1C=C(OC=O)C=CC1.
What is the InChIKey of (3-acetamidocyclohexa-1,5-dien-1-yl) formate?
The InChIKey is HLVVPUXOXWSZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7(12)10-8-3-2-4-9(5-8)13-6-11/h2,4-6,8H,3H2,1H3,(H,10,12).
What are the key properties of (3-acetamidocyclohexa-1,5-dien-1-yl) formate?
(3-acetamidocyclohexa-1,5-dien-1-yl) formate has a molecular weight of 181.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidocyclohexa-1,5-dien-1-yl) formate is sourced from PubChem (CID 57143476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).