N-(5-oxohexan-2-ylidene)formamide

C7H11NO2 — CID 129015629

IUPACN-(5-oxohexan-2-ylidene)formamide
SMILESCC(=O)CC/C(C)=N/C=O
InChIInChI=1S/C7H11NO2/c1-6(8-5-9)3-4-7(2)10/h5H,3-4H2,1-2H3/b8-6+
InChIKeySHHWTZZEDYPJSF-SOFGYWHQSA-N
MW141.17 g/mol
LogP0.97
Rot. Bonds4

About N-(5-oxohexan-2-ylidene)formamide

N-(5-oxohexan-2-ylidene)formamide (PubChem CID 129015629) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is N-(5-oxohexan-2-ylidene)formamide.

Molecular Properties

Compound NameN-(5-oxohexan-2-ylidene)formamide
PubChem CID129015629
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC NameN-(5-oxohexan-2-ylidene)formamide
SMILESCC(=O)CC/C(C)=N/C=O
InChIInChI=1S/C7H11NO2/c1-6(8-5-9)3-4-7(2)10/h5H,3-4H2,1-2H3/b8-6+
InChIKeySHHWTZZEDYPJSF-SOFGYWHQSA-N
XLogP0.97
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexane-2,5-dione
CID 8035
2,5-dioxohexanal
CID 118437747
(5E)-5-trimethylsilyloxyiminohexan-2-one
CID 88532196
N,4-dioxopentanamide
CID 87531074
hexan-2-one;rhenium
CID 59678716
4-oxopentanoic acid;zinc
CID 87190982
hexane-2,5-di(18O)one
CID 90798062
CID 59102011
CID 59102011
(E)-2-chloro-6-oxohept-2-enal
CID 90474693
2-methyl-6-oxoheptanal
CID 14561323
2-oxopropyl 4-oxopentanoate
CID 56979422
6-(methylamino)-N-[(E)-5-oxohexan-2-ylideneamino]hexanamide
CID 156522659

Frequently Asked Questions

What is the IUPAC name of N-(5-oxohexan-2-ylidene)formamide?
The IUPAC name of N-(5-oxohexan-2-ylidene)formamide (CID 129015629) is N-(5-oxohexan-2-ylidene)formamide.
What is the SMILES notation for N-(5-oxohexan-2-ylidene)formamide?
The canonical SMILES for N-(5-oxohexan-2-ylidene)formamide is CC(=O)CC/C(C)=N/C=O.
What is the InChIKey of N-(5-oxohexan-2-ylidene)formamide?
The InChIKey is SHHWTZZEDYPJSF-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(8-5-9)3-4-7(2)10/h5H,3-4H2,1-2H3/b8-6+.
What are the key properties of N-(5-oxohexan-2-ylidene)formamide?
N-(5-oxohexan-2-ylidene)formamide has a molecular weight of 141.17 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxohexan-2-ylidene)formamide is sourced from PubChem (CID 129015629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).