N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide

C10H14BrNO — CID 163375666

IUPACN-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC(Br)=C(C)CC1
InChIInChI=1S/C10H14BrNO/c1-7-3-4-9(5-10(7)11)6-12-8(2)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyKYVCPDKSXICCCZ-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.51
Rot. Bonds2

About N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide

N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide (PubChem CID 163375666) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide
PubChem CID163375666
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC NameN-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC(Br)=C(C)CC1
InChIInChI=1S/C10H14BrNO/c1-7-3-4-9(5-10(7)11)6-12-8(2)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyKYVCPDKSXICCCZ-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide
CID 89073501
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide
CID 89073535
N-[(4Z)-6-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]-2,2,2-trifluoroacetamide;ethane
CID 145546777
N-[(2-bromo-6-fluorocyclohexa-1,5-dien-1-yl)methyl]acetamide
CID 154686311
N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 163909503
Acetyl-[3h]-phenylethylamine
CID 129729790
N-(5-cyclohexylidenepentyl)acetamide
CID 154717790
N-[(4Z)-6-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]-2,2,2-trifluoroacetamide
CID 145546778
N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide
CID 162601212
N-[(Z)-3-cyclohexa-1,3-dien-1-ylbut-2-enyl]acetamide
CID 68302303
4-butyl-2,3-dihydro-1H-pyridin-6-one
CID 68344492
1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone
CID 68736699

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide?
The IUPAC name of N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide (CID 163375666) is N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide.
What is the SMILES notation for N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide?
The canonical SMILES for N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide is CC(=O)NCC1=CC(Br)=C(C)CC1.
What is the InChIKey of N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide?
The InChIKey is KYVCPDKSXICCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-7-3-4-9(5-10(7)11)6-12-8(2)13/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide?
N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide has a molecular weight of 244.13 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylcyclohexa-1,3-dien-1-yl)methyl]acetamide is sourced from PubChem (CID 163375666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).