4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide

C9H11NO3 — CID 129166573

IUPAC4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide
SMILESCOCC1=CC=C(C(=O)N=O)CC1
InChIInChI=1S/C9H11NO3/c1-13-6-7-2-4-8(5-3-7)9(11)10-12/h2,4H,3,5-6H2,1H3
InChIKeyFXYDNBGHPBMGSY-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.57
Rot. Bonds3

About 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide

4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide (PubChem CID 129166573) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide
PubChem CID129166573
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide
SMILESCOCC1=CC=C(C(=O)N=O)CC1
InChIInChI=1S/C9H11NO3/c1-13-6-7-2-4-8(5-3-7)9(11)10-12/h2,4H,3,5-6H2,1H3
InChIKeyFXYDNBGHPBMGSY-UHFFFAOYSA-N
XLogP1.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide (CID 129166573) is 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide is COCC1=CC=C(C(=O)N=O)CC1.
What is the InChIKey of 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide?
The InChIKey is FXYDNBGHPBMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-6-7-2-4-8(5-3-7)9(11)10-12/h2,4H,3,5-6H2,1H3.
What are the key properties of 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide?
4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 181.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-N-oxocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 129166573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).