3-methanimidoylpentane-1,5-diol

C6H13NO2 — CID 91152734

IUPAC3-methanimidoylpentane-1,5-diol
SMILES[H]/N=C/C(CCO)CCO
InChIInChI=1S/C6H13NO2/c7-5-6(1-3-8)2-4-9/h5-9H,1-4H2/b7-5+
InChIKeyDQHCEKRKFIFWQN-FNORWQNLSA-N
MW131.18 g/mol
LogP0.02
Rot. Bonds5

About 3-methanimidoylpentane-1,5-diol

3-methanimidoylpentane-1,5-diol (PubChem CID 91152734) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-methanimidoylpentane-1,5-diol.

Molecular Properties

Compound Name3-methanimidoylpentane-1,5-diol
PubChem CID91152734
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-methanimidoylpentane-1,5-diol
SMILES[H]/N=C/C(CCO)CCO
InChIInChI=1S/C6H13NO2/c7-5-6(1-3-8)2-4-9/h5-9H,1-4H2/b7-5+
InChIKeyDQHCEKRKFIFWQN-FNORWQNLSA-N
XLogP0.02
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.02
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

(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol
CID 174032612
5-hydroxy-3-(2-imino-1-methoxyethoxy)-2-methylpentanal
CID 123960335
(4R)-4-methanimidoylhexanal
CID 174567624
(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol
CID 139888922
2-methanimidoyl-N-methylpentan-1-amine
CID 90738575
4-(difluoromethylidene)-2-propylhexan-1-imine
CID 126637145
(2R,3S,4R)-4-fluoro-5-imino-3-iodopentane-1,2-diol
CID 129300060
5-iminopentan-1-ol
CID 22352756
2-(hydroxymethyl)-3-iminopropanamide
CID 123742041
[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium
CID 163682954
(2R)-1-imino-4-phenylbutan-2-ol
CID 11333114
(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride
CID 174435575

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoylpentane-1,5-diol?
The IUPAC name of 3-methanimidoylpentane-1,5-diol (CID 91152734) is 3-methanimidoylpentane-1,5-diol.
What is the SMILES notation for 3-methanimidoylpentane-1,5-diol?
The canonical SMILES for 3-methanimidoylpentane-1,5-diol is [H]/N=C/C(CCO)CCO.
What is the InChIKey of 3-methanimidoylpentane-1,5-diol?
The InChIKey is DQHCEKRKFIFWQN-FNORWQNLSA-N. The full InChI is InChI=1S/C6H13NO2/c7-5-6(1-3-8)2-4-9/h5-9H,1-4H2/b7-5+.
What are the key properties of 3-methanimidoylpentane-1,5-diol?
3-methanimidoylpentane-1,5-diol has a molecular weight of 131.18 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoylpentane-1,5-diol is sourced from PubChem (CID 91152734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).