1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one

C9H13NO — CID 156648608

IUPAC1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
SMILESNCC(=O)CC1=CC=CCC1
InChIInChI=1S/C9H13NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-2,4H,3,5-7,10H2
InChIKeyAPGLBSADUONFNS-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.18
Rot. Bonds3

About 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one

1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one (PubChem CID 156648608) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one.

Molecular Properties

Compound Name1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
PubChem CID156648608
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
SMILESNCC(=O)CC1=CC=CCC1
InChIInChI=1S/C9H13NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-2,4H,3,5-7,10H2
InChIKeyAPGLBSADUONFNS-UHFFFAOYSA-N
XLogP1.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
CID 134607418
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone
CID 91517697
O-(cyclohexa-1,3-dien-1-ylmethyl)hydroxylamine
CID 142053932
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
ethane;1-[(3Z)-2-methylidenehexa-3,5-dienyl]cyclohexa-1,3-diene
CID 144772189
cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate
CID 169149930
1-(2-nitroethyl)cyclohexa-1,3-diene
CID 166040137
2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
CID 130391018
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
CID 143932184
[cyclohexa-1,3-dien-1-ylmethyl(fluorooxy)phosphoryl] hypofluorite
CID 173223032
1-(chloromethoxymethyl)cyclohexa-1,3-diene
CID 90055907
amino cyclohexa-1,3-diene-1-carboxylate
CID 163575650

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one?
The IUPAC name of 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one (CID 156648608) is 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one.
What is the SMILES notation for 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one?
The canonical SMILES for 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one is NCC(=O)CC1=CC=CCC1.
What is the InChIKey of 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one?
The InChIKey is APGLBSADUONFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-2,4H,3,5-7,10H2.
What are the key properties of 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one?
1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one is sourced from PubChem (CID 156648608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).