5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid

C12H16N4O4 — CID 87189778

IUPAC5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid
SMILES[C-]#[N+]C(CCCC(=O)O)N=NC(CCCC(=O)O)[N+]#[C-]
InChIInChI=1S/C12H16N4O4/c1-13-9(5-3-7-11(17)18)15-16-10(14-2)6-4-8-12(19)20/h9-10H,3-8H2,(H,17,18)(H,19,20)
InChIKeySBQZGMAENOTVFP-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.44
Rot. Bonds10

About 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid

5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid (PubChem CID 87189778) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid.

Molecular Properties

Compound Name5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid
PubChem CID87189778
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid
SMILES[C-]#[N+]C(CCCC(=O)O)N=NC(CCCC(=O)O)[N+]#[C-]
InChIInChI=1S/C12H16N4O4/c1-13-9(5-3-7-11(17)18)15-16-10(14-2)6-4-8-12(19)20/h9-10H,3-8H2,(H,17,18)(H,19,20)
InChIKeySBQZGMAENOTVFP-UHFFFAOYSA-N
XLogP2.44
TPSA108.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-isocyanohexanedioic acid
CID 70674090
5,5-dibromopentanoic acid
CID 54289064
(5R)-5-[[(1R)-4-carboxy-1-cyanobutyl]diazenyl]-5-cyanopentanoic acid
CID 54541594
5,5-dihydroxypentanoic acid
CID 57194054
5-isocyanopentanoic acid
CID 21280306
6,6-dibromohexanoic acid
CID 87666257
hexanedioic acid;hexane-2,5-diol
CID 160536258
5-aminododecanedioic acid
CID 3835680
(5R)-5-amino-5-phosphanylpentanoic acid
CID 174654191
5-acetyl-6-oxoheptanoic acid
CID 21079454
5-hydroxytridecanedioic acid
CID 139805426
5-chlorohexanoic acid
CID 18541668

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid?
The IUPAC name of 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid (CID 87189778) is 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid.
What is the SMILES notation for 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid?
The canonical SMILES for 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid is [C-]#[N+]C(CCCC(=O)O)N=NC(CCCC(=O)O)[N+]#[C-].
What is the InChIKey of 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid?
The InChIKey is SBQZGMAENOTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-13-9(5-3-7-11(17)18)15-16-10(14-2)6-4-8-12(19)20/h9-10H,3-8H2,(H,17,18)(H,19,20).
What are the key properties of 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid?
5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid is sourced from PubChem (CID 87189778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).