N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride

C13H18ClNO3 — CID 174401883

IUPACN-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride
SMILESCCCCN(CC1=CC=CC(=O)C1=O)C(C)=O.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-3-4-8-14(10(2)15)9-11-6-5-7-12(16)13(11)17;/h5-7H,3-4,8-9H2,1-2H3;1H
InChIKeyDNAHCCDVWFLTPB-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.69
Rot. Bonds5

About N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride

N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride (PubChem CID 174401883) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride
PubChem CID174401883
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride
SMILESCCCCN(CC1=CC=CC(=O)C1=O)C(C)=O.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-3-4-8-14(10(2)15)9-11-6-5-7-12(16)13(11)17;/h5-7H,3-4,8-9H2,1-2H3;1H
InChIKeyDNAHCCDVWFLTPB-UHFFFAOYSA-N
XLogP1.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride?
The IUPAC name of N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride (CID 174401883) is N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride.
What is the SMILES notation for N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride?
The canonical SMILES for N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride is CCCCN(CC1=CC=CC(=O)C1=O)C(C)=O.Cl.
What is the InChIKey of N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride?
The InChIKey is DNAHCCDVWFLTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-3-4-8-14(10(2)15)9-11-6-5-7-12(16)13(11)17;/h5-7H,3-4,8-9H2,1-2H3;1H.
What are the key properties of N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride?
N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 174401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).