acetic acid;pentanimidamide

C7H16N2O2 — CID 87966377

IUPACacetic acid;pentanimidamide
SMILESCC(=O)O.[H]/N=C(/N)CCCC
InChIInChI=1S/C5H12N2.C2H4O2/c1-2-3-4-5(6)7;1-2(3)4/h2-4H2,1H3,(H3,6,7);1H3,(H,3,4)
InChIKeyXPGIIXKMOXRGID-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.20
Rot. Bonds3

About acetic acid;pentanimidamide

acetic acid;pentanimidamide (PubChem CID 87966377) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is acetic acid;pentanimidamide.

Molecular Properties

Compound Nameacetic acid;pentanimidamide
PubChem CID87966377
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Nameacetic acid;pentanimidamide
SMILESCC(=O)O.[H]/N=C(/N)CCCC
InChIInChI=1S/C5H12N2.C2H4O2/c1-2-3-4-5(6)7;1-2(3)4/h2-4H2,1H3,(H3,6,7);1H3,(H,3,4)
InChIKeyXPGIIXKMOXRGID-UHFFFAOYSA-N
XLogP1.20
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;pentanimidamide?
The IUPAC name of acetic acid;pentanimidamide (CID 87966377) is acetic acid;pentanimidamide.
What is the SMILES notation for acetic acid;pentanimidamide?
The canonical SMILES for acetic acid;pentanimidamide is CC(=O)O.[H]/N=C(/N)CCCC.
What is the InChIKey of acetic acid;pentanimidamide?
The InChIKey is XPGIIXKMOXRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.C2H4O2/c1-2-3-4-5(6)7;1-2(3)4/h2-4H2,1H3,(H3,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;pentanimidamide?
acetic acid;pentanimidamide has a molecular weight of 160.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentanimidamide is sourced from PubChem (CID 87966377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).