1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone

C12H16N4O3 — CID 171879950

IUPAC1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])ccc1N
InChIInChI=1S/C12H16N4O3/c1-7(17)9-6-8(2-3-10(9)13)12(19)11(18)4-5-15-16-14/h2-3,6,11-12,18-19H,4-5,13H2,1H3
InChIKeyNYMJWTQVUWFDTE-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.57
Rot. Bonds6

About 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone

1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone (PubChem CID 171879950) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
PubChem CID171879950
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])ccc1N
InChIInChI=1S/C12H16N4O3/c1-7(17)9-6-8(2-3-10(9)13)12(19)11(18)4-5-15-16-14/h2-3,6,11-12,18-19H,4-5,13H2,1H3
InChIKeyNYMJWTQVUWFDTE-UHFFFAOYSA-N
XLogP1.57
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
CID 171879579
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone (CID 171879950) is 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone is CC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])ccc1N.
What is the InChIKey of 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone?
The InChIKey is NYMJWTQVUWFDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7(17)9-6-8(2-3-10(9)13)12(19)11(18)4-5-15-16-14/h2-3,6,11-12,18-19H,4-5,13H2,1H3.
What are the key properties of 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone?
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone has a molecular weight of 264.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone is sourced from PubChem (CID 171879950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).