N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide

C13H17NO4 — CID 89169206

IUPACN-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CCC(C(=O)N[C@H](C=O)CCC=O)C=C1
InChIInChI=1S/C13H17NO4/c1-18-12-6-4-10(5-7-12)13(17)14-11(9-16)3-2-8-15/h4,6-11H,2-3,5H2,1H3,(H,14,17)/t10?,11-/m0/s1
InChIKeyWRWWZRHRLWKYCO-DTIOYNMSSA-N
MW251.28 g/mol
LogP0.76
Rot. Bonds7

About N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide

N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 89169206) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID89169206
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CCC(C(=O)N[C@H](C=O)CCC=O)C=C1
InChIInChI=1S/C13H17NO4/c1-18-12-6-4-10(5-7-12)13(17)14-11(9-16)3-2-8-15/h4,6-11H,2-3,5H2,1H3,(H,14,17)/t10?,11-/m0/s1
InChIKeyWRWWZRHRLWKYCO-DTIOYNMSSA-N
XLogP0.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide (CID 89169206) is N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=CCC(C(=O)N[C@H](C=O)CCC=O)C=C1.
What is the InChIKey of N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is WRWWZRHRLWKYCO-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-12-6-4-10(5-7-12)13(17)14-11(9-16)3-2-8-15/h4,6-11H,2-3,5H2,1H3,(H,14,17)/t10?,11-/m0/s1.
What are the key properties of N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide?
N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 251.28 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 89169206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).