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

C13H20BrNO2 — CID 66921868

IUPACN-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide
SMILESCCC(CC)O[C@H]1C=C(Br)C=C[C@H]1NC(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)/t12-,13+/m1/s1
InChIKeyHCKVPZFMLGNVGJ-OLZOCXBDSA-N
MW302.21 g/mol
LogP2.91
Rot. Bonds5

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

N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 66921868) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide
PubChem CID66921868
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide
SMILESCCC(CC)O[C@H]1C=C(Br)C=C[C@H]1NC(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)/t12-,13+/m1/s1
InChIKeyHCKVPZFMLGNVGJ-OLZOCXBDSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide (CID 66921868) is N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide is CCC(CC)O[C@H]1C=C(Br)C=C[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is HCKVPZFMLGNVGJ-OLZOCXBDSA-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)/t12-,13+/m1/s1.
What are the key properties of N-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide?
N-[(1R,6S)-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-[(1R,6S)-4-bromo-6-pentan-3-yloxycyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 66921868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).