[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone

C16H16N4O3 — CID 170827062

IUPAC[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N4O3/c17-13-7-6-11(16(23)14(21)9-19-20-18)8-12(13)15(22)10-4-2-1-3-5-10/h1-8,14,16,21,23H,9,17H2
InChIKeyAOHIVEWONWCXNO-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.20
Rot. Bonds6

About [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone

[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone (PubChem CID 170827062) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
PubChem CID170827062
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N4O3/c17-13-7-6-11(16(23)14(21)9-19-20-18)8-12(13)15(22)10-4-2-1-3-5-10/h1-8,14,16,21,23H,9,17H2
InChIKeyAOHIVEWONWCXNO-UHFFFAOYSA-N
XLogP2.20
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
[2-amino-5-(1-hydroxyethyl)phenyl]-phenylmethanone
CID 154157308
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone?
The IUPAC name of [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone (CID 170827062) is [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone?
The canonical SMILES for [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone is [N-]=[N+]=NCC(O)C(O)c1ccc(N)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone?
The InChIKey is AOHIVEWONWCXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-13-7-6-11(16(23)14(21)9-19-20-18)8-12(13)15(22)10-4-2-1-3-5-10/h1-8,14,16,21,23H,9,17H2.
What are the key properties of [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone?
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone has a molecular weight of 312.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone is sourced from PubChem (CID 170827062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).