acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene

C14H17N3O4 — CID 142892641

IUPACacetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene
SMILESC#C.COC(CCC(=O)O)C(=O)N=[N+]=[N-].c1ccccc1
InChIInChI=1S/C6H9N3O4.C6H6.C2H2/c1-13-4(2-3-5(10)11)6(12)8-9-7;1-2-4-6-5-3-1;1-2/h4H,2-3H2,1H3,(H,10,11);1-6H;1-2H
InChIKeyYDGBZBGOWQSGSM-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.64
Rot. Bonds5

About acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene

acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene (PubChem CID 142892641) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene.

Molecular Properties

Compound Nameacetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene
PubChem CID142892641
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameacetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene
SMILESC#C.COC(CCC(=O)O)C(=O)N=[N+]=[N-].c1ccccc1
InChIInChI=1S/C6H9N3O4.C6H6.C2H2/c1-13-4(2-3-5(10)11)6(12)8-9-7;1-2-4-6-5-3-1;1-2/h4H,2-3H2,1H3,(H,10,11);1-6H;1-2H
InChIKeyYDGBZBGOWQSGSM-UHFFFAOYSA-N
XLogP2.64
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene?
The IUPAC name of acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene (CID 142892641) is acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene.
What is the SMILES notation for acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene?
The canonical SMILES for acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene is C#C.COC(CCC(=O)O)C(=O)N=[N+]=[N-].c1ccccc1.
What is the InChIKey of acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene?
The InChIKey is YDGBZBGOWQSGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4.C6H6.C2H2/c1-13-4(2-3-5(10)11)6(12)8-9-7;1-2-4-6-5-3-1;1-2/h4H,2-3H2,1H3,(H,10,11);1-6H;1-2H.
What are the key properties of acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene?
acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene has a molecular weight of 291.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-azido-4-methoxy-5-oxopentanoic acid;benzene is sourced from PubChem (CID 142892641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).