CID 70544449

C9H12N4O3 — CID 70544449

IUPAC—
SMILESNC(Cc1ccc(O)cc1)C(=O)O.[N-]=[N+]=N
InChIInChI=1S/C9H11NO3.HN3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3-2/h1-4,8,11H,5,10H2,(H,12,13);1H
InChIKeyQTELTWWNFSYPSA-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.22
Rot. Bonds3

About CID 70544449

CID 70544449 (PubChem CID 70544449) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol.

Molecular Properties

Compound NameCID 70544449
PubChem CID70544449
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name—
SMILESNC(Cc1ccc(O)cc1)C(=O)O.[N-]=[N+]=N
InChIInChI=1S/C9H11NO3.HN3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3-2/h1-4,8,11H,5,10H2,(H,12,13);1H
InChIKeyQTELTWWNFSYPSA-UHFFFAOYSA-N
XLogP1.22
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

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2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
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2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 70544449?
The IUPAC name of CID 70544449 (CID 70544449) is not available.
What is the SMILES notation for CID 70544449?
The canonical SMILES for CID 70544449 is NC(Cc1ccc(O)cc1)C(=O)O.[N-]=[N+]=N.
What is the InChIKey of CID 70544449?
The InChIKey is QTELTWWNFSYPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.HN3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3-2/h1-4,8,11H,5,10H2,(H,12,13);1H.
What are the key properties of CID 70544449?
CID 70544449 has a molecular weight of 224.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70544449 is sourced from PubChem (CID 70544449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).