3-imino-2-methanimidoylpentanoic acid

C6H10N2O2 — CID 123918891

IUPAC3-imino-2-methanimidoylpentanoic acid
SMILES[H]/N=C/C(C(=O)O)/C(CC)=N/[H]
InChIInChI=1S/C6H10N2O2/c1-2-5(8)4(3-7)6(9)10/h3-4,7-8H,2H2,1H3,(H,9,10)/b7-3+,8-5+
InChIKeyQFXARYAHYPPYCM-IUMFQGNOSA-N
MW142.16 g/mol
LogP0.77
Rot. Bonds4

About 3-imino-2-methanimidoylpentanoic acid

3-imino-2-methanimidoylpentanoic acid (PubChem CID 123918891) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 3-imino-2-methanimidoylpentanoic acid.

Molecular Properties

Compound Name3-imino-2-methanimidoylpentanoic acid
PubChem CID123918891
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name3-imino-2-methanimidoylpentanoic acid
SMILES[H]/N=C/C(C(=O)O)/C(CC)=N/[H]
InChIInChI=1S/C6H10N2O2/c1-2-5(8)4(3-7)6(9)10/h3-4,7-8H,2H2,1H3,(H,9,10)/b7-3+,8-5+
InChIKeyQFXARYAHYPPYCM-IUMFQGNOSA-N
XLogP0.77
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
ethyl 2-methanimidoylbutanoate
CID 90815324
2-methanimidoylhexanoic acid
CID 54460602
2-methanimidoyl-3-oxo-3-phenylpropanoic acid
CID 54510773
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
(2S)-2-ethyl-5-hydroxy-3-iminopentanoic acid
CID 174483096
2-ethoxypentan-3-imine
CID 123646802
(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
CID 170261019
4,5-dimethylhexan-3-imine
CID 123589551
2-hex-3-en-3-ylpropanedioic acid
CID 150181024
4-methylheptan-3-imine
CID 149092868
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methanimidoylpentanoic acid?
The IUPAC name of 3-imino-2-methanimidoylpentanoic acid (CID 123918891) is 3-imino-2-methanimidoylpentanoic acid.
What is the SMILES notation for 3-imino-2-methanimidoylpentanoic acid?
The canonical SMILES for 3-imino-2-methanimidoylpentanoic acid is [H]/N=C/C(C(=O)O)/C(CC)=N/[H].
What is the InChIKey of 3-imino-2-methanimidoylpentanoic acid?
The InChIKey is QFXARYAHYPPYCM-IUMFQGNOSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-2-5(8)4(3-7)6(9)10/h3-4,7-8H,2H2,1H3,(H,9,10)/b7-3+,8-5+.
What are the key properties of 3-imino-2-methanimidoylpentanoic acid?
3-imino-2-methanimidoylpentanoic acid has a molecular weight of 142.16 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methanimidoylpentanoic acid is sourced from PubChem (CID 123918891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).