N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide

C13H20BrNO2 — CID 77217200

IUPACN-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide
SMILESCCC(CC)OC1C=C(Br)C=CC1NC(C)=O
InChIInChI=1S/C13H20BrNO2/c1-4-11(5-2)17-13-8-10(14)6-7-12(13)15-9(3)16/h6-8,11-13H,4-5H2,1-3H3,(H,15,16)
InChIKeyHCKVPZFMLGNVGJ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.91
Rot. Bonds5

About N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide

N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide (PubChem CID 77217200) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide
PubChem CID77217200
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide
SMILESCCC(CC)OC1C=C(Br)C=CC1NC(C)=O
InChIInChI=1S/C13H20BrNO2/c1-4-11(5-2)17-13-8-10(14)6-7-12(13)15-9(3)16/h6-8,11-13H,4-5H2,1-3H3,(H,15,16)
InChIKeyHCKVPZFMLGNVGJ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,6R)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide
CID 66921867
N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide
CID 66921868
N-(6-acetamido-6-propan-2-yloxycyclohexa-2,4-dien-1-yl)acetamide
CID 67816039
N-[2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethyl]acetamide
CID 91252463
N-[2-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethyl]acetamide
CID 153856850
N-(6-methoxycyclohexa-2,4-dien-1-yl)pentanamide
CID 156435042
N-[(2R,6R)-4-bromo-6-methoxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 163966046

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide?
The IUPAC name of N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide (CID 77217200) is N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide is CCC(CC)OC1C=C(Br)C=CC1NC(C)=O.
What is the InChIKey of N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide?
The InChIKey is HCKVPZFMLGNVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-11(5-2)17-13-8-10(14)6-7-12(13)15-9(3)16/h6-8,11-13H,4-5H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide?
N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide has a molecular weight of 302.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl)acetamide is sourced from PubChem (CID 77217200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).