ethyl formate;pentanimidamide;1H-pyrrole

C12H23N3O2 — CID 174756411

IUPACethyl formate;pentanimidamide;1H-pyrrole
SMILESCCOC=O.[H]/N=C(/N)CCCC.c1cc[nH]c1
InChIInChI=1S/C5H12N2.C4H5N.C3H6O2/c1-2-3-4-5(6)7;1-2-4-5-3-1;1-2-5-3-4/h2-4H2,1H3,(H3,6,7);1-5H;3H,2H2,1H3
InChIKeyWRAQEKRTMVJVGL-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.31
Rot. Bonds5

About ethyl formate;pentanimidamide;1H-pyrrole

ethyl formate;pentanimidamide;1H-pyrrole (PubChem CID 174756411) has the molecular formula C12H23N3O2 and a molecular weight of 241.34 g/mol. Its IUPAC name is ethyl formate;pentanimidamide;1H-pyrrole.

Molecular Properties

Compound Nameethyl formate;pentanimidamide;1H-pyrrole
PubChem CID174756411
Molecular FormulaC12H23N3O2
Molecular Weight241.34 g/mol
Exact Mass241.18
IUPAC Nameethyl formate;pentanimidamide;1H-pyrrole
SMILESCCOC=O.[H]/N=C(/N)CCCC.c1cc[nH]c1
InChIInChI=1S/C5H12N2.C4H5N.C3H6O2/c1-2-3-4-5(6)7;1-2-4-5-3-1;1-2-5-3-4/h2-4H2,1H3,(H3,6,7);1-5H;3H,2H2,1H3
InChIKeyWRAQEKRTMVJVGL-UHFFFAOYSA-N
XLogP2.31
TPSA91.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;octadecanimidamide
CID 160757976
benzene;ethyl formate;hexane
CID 174516093
ethyl formate;heptane
CID 159019275
acetic acid;ethyl formate;hexan-2-one
CID 174494414
4-[methyl(pentyl)amino]butanimidamide
CID 43294979
4-hexoxybutanimidamide
CID 29003057
ethyl formate;methanol
CID 87496134
4-(2-ethoxyphenoxy)butanimidamide
CID 24698549
3-[2-(2-butoxyethoxy)ethoxy]propanimidamide
CID 104563635
lithium;ethyl formate;hydroxide
CID 174914217
3-iminoheptanimidamide
CID 158715697
4-(4-ethoxyphenoxy)butanimidamide
CID 24707603

Frequently Asked Questions

What is the IUPAC name of ethyl formate;pentanimidamide;1H-pyrrole?
The IUPAC name of ethyl formate;pentanimidamide;1H-pyrrole (CID 174756411) is ethyl formate;pentanimidamide;1H-pyrrole.
What is the SMILES notation for ethyl formate;pentanimidamide;1H-pyrrole?
The canonical SMILES for ethyl formate;pentanimidamide;1H-pyrrole is CCOC=O.[H]/N=C(/N)CCCC.c1cc[nH]c1.
What is the InChIKey of ethyl formate;pentanimidamide;1H-pyrrole?
The InChIKey is WRAQEKRTMVJVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.C4H5N.C3H6O2/c1-2-3-4-5(6)7;1-2-4-5-3-1;1-2-5-3-4/h2-4H2,1H3,(H3,6,7);1-5H;3H,2H2,1H3.
What are the key properties of ethyl formate;pentanimidamide;1H-pyrrole?
ethyl formate;pentanimidamide;1H-pyrrole has a molecular weight of 241.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;pentanimidamide;1H-pyrrole is sourced from PubChem (CID 174756411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).