3-methanimidoyl-2-oxohexanal

C7H11NO2 — CID 143350731

IUPAC3-methanimidoyl-2-oxohexanal
SMILES[H]/N=C/C(CCC)C(=O)C=O
InChIInChI=1S/C7H11NO2/c1-2-3-6(4-8)7(10)5-9/h4-6,8H,2-3H2,1H3/b8-4+
InChIKeyLCLVANMDDDDCFO-XBXARRHUSA-N
MW141.17 g/mol
LogP0.82
Rot. Bonds5

About 3-methanimidoyl-2-oxohexanal

3-methanimidoyl-2-oxohexanal (PubChem CID 143350731) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-methanimidoyl-2-oxohexanal.

Molecular Properties

Compound Name3-methanimidoyl-2-oxohexanal
PubChem CID143350731
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-methanimidoyl-2-oxohexanal
SMILES[H]/N=C/C(CCC)C(=O)C=O
InChIInChI=1S/C7H11NO2/c1-2-3-6(4-8)7(10)5-9/h4-6,8H,2-3H2,1H3/b8-4+
InChIKeyLCLVANMDDDDCFO-XBXARRHUSA-N
XLogP0.82
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methanimidoylhexanoic acid
CID 54460602
ethyl 2-methanimidoylbutanoate
CID 90815324
(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
3-methoxy-2-oxohexanal
CID 91124811
(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
CID 170261019
2-(hydroxymethyl)-3-iminopropanamide
CID 123742041
(4R)-4-methanimidoylhexanal
CID 174567624
3-ethyl-2-oxopentanal
CID 54305877
ethane;methanamine;(3S)-3-methyl-2-oxoheptanal
CID 143358738
3-oxo-2-propylheptanal
CID 90932849
(Z)-2-propylhept-3-enoic acid
CID 156873646

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-2-oxohexanal?
The IUPAC name of 3-methanimidoyl-2-oxohexanal (CID 143350731) is 3-methanimidoyl-2-oxohexanal.
What is the SMILES notation for 3-methanimidoyl-2-oxohexanal?
The canonical SMILES for 3-methanimidoyl-2-oxohexanal is [H]/N=C/C(CCC)C(=O)C=O.
What is the InChIKey of 3-methanimidoyl-2-oxohexanal?
The InChIKey is LCLVANMDDDDCFO-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-6(4-8)7(10)5-9/h4-6,8H,2-3H2,1H3/b8-4+.
What are the key properties of 3-methanimidoyl-2-oxohexanal?
3-methanimidoyl-2-oxohexanal has a molecular weight of 141.17 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-2-oxohexanal is sourced from PubChem (CID 143350731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).