2,5-diaminopentanoic acid;isocyanic acid

C7H14N4O4 — CID 88836930

IUPAC2,5-diaminopentanoic acid;isocyanic acid
SMILESN=C=O.N=C=O.NCCCC(N)C(=O)O
InChIInChI=1S/C5H12N2O2.2CHNO/c6-3-1-2-4(7)5(8)9;2*2-1-3/h4H,1-3,6-7H2,(H,8,9);2*2H
InChIKeyWZXVPGISCJZEEN-UHFFFAOYSA-N
MW218.21 g/mol
LogP-1.06
Rot. Bonds4

About 2,5-diaminopentanoic acid;isocyanic acid

2,5-diaminopentanoic acid;isocyanic acid (PubChem CID 88836930) has the molecular formula C7H14N4O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,5-diaminopentanoic acid;isocyanic acid.

Molecular Properties

Compound Name2,5-diaminopentanoic acid;isocyanic acid
PubChem CID88836930
Molecular FormulaC7H14N4O4
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name2,5-diaminopentanoic acid;isocyanic acid
SMILESN=C=O.N=C=O.NCCCC(N)C(=O)O
InChIInChI=1S/C5H12N2O2.2CHNO/c6-3-1-2-4(7)5(8)9;2*2-1-3/h4H,1-3,6-7H2,(H,8,9);2*2H
InChIKeyWZXVPGISCJZEEN-UHFFFAOYSA-N
XLogP-1.06
TPSA171.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

zinc 2,5-diaminopentanoic acid
CID 56838280
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
2,5-diaminopentanoic acid;ethane-1,2-diol
CID 174654889
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,7,10-triaminodecanoic acid
CID 141070703
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminopentanoic acid;isocyanic acid?
The IUPAC name of 2,5-diaminopentanoic acid;isocyanic acid (CID 88836930) is 2,5-diaminopentanoic acid;isocyanic acid.
What is the SMILES notation for 2,5-diaminopentanoic acid;isocyanic acid?
The canonical SMILES for 2,5-diaminopentanoic acid;isocyanic acid is N=C=O.N=C=O.NCCCC(N)C(=O)O.
What is the InChIKey of 2,5-diaminopentanoic acid;isocyanic acid?
The InChIKey is WZXVPGISCJZEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2.2CHNO/c6-3-1-2-4(7)5(8)9;2*2-1-3/h4H,1-3,6-7H2,(H,8,9);2*2H.
What are the key properties of 2,5-diaminopentanoic acid;isocyanic acid?
2,5-diaminopentanoic acid;isocyanic acid has a molecular weight of 218.21 g/mol, XLogP of -1.06, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminopentanoic acid;isocyanic acid is sourced from PubChem (CID 88836930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).