butyl 2-cyanoethanimidate

C7H12N2O — CID 89030633

IUPACbutyl 2-cyanoethanimidate
SMILES[H]/N=C(\CC#N)OCCCC
InChIInChI=1S/C7H12N2O/c1-2-3-6-10-7(9)4-5-8/h9H,2-4,6H2,1H3/b9-7+
InChIKeyMHWTZZCHIADADU-VQHVLOKHSA-N
MW140.19 g/mol
LogP1.69
Rot. Bonds4

About butyl 2-cyanoethanimidate

butyl 2-cyanoethanimidate (PubChem CID 89030633) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is butyl 2-cyanoethanimidate.

Molecular Properties

Compound Namebutyl 2-cyanoethanimidate
PubChem CID89030633
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Namebutyl 2-cyanoethanimidate
SMILES[H]/N=C(\CC#N)OCCCC
InChIInChI=1S/C7H12N2O/c1-2-3-6-10-7(9)4-5-8/h9H,2-4,6H2,1H3/b9-7+
InChIKeyMHWTZZCHIADADU-VQHVLOKHSA-N
XLogP1.69
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(2-cyanoacetyl)carbamimidate
CID 152777465
hexyl propanimidate
CID 148667462
butyl 3-butoxypropanimidate;hydrobromide
CID 162138066
heptyl octanimidate
CID 18721401
tetradecyl propanimidate;hydrobromide
CID 173155619
2-(2-cyanoacetyl)-2-methylpropanediimidamide
CID 151732695
4-dodecoxy-4-iminobutanoic acid
CID 174501852
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
4-butoxybenzenecarboximidamide
CID 3015454
3-[2-(2-butoxyethoxy)ethoxy]propanimidamide
CID 104563635
3-butoxy-5-methoxybenzenecarboximidamide
CID 103567679
3-cyanopropyl nonyl carbonate
CID 155213062

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyanoethanimidate?
The IUPAC name of butyl 2-cyanoethanimidate (CID 89030633) is butyl 2-cyanoethanimidate.
What is the SMILES notation for butyl 2-cyanoethanimidate?
The canonical SMILES for butyl 2-cyanoethanimidate is [H]/N=C(\CC#N)OCCCC.
What is the InChIKey of butyl 2-cyanoethanimidate?
The InChIKey is MHWTZZCHIADADU-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-3-6-10-7(9)4-5-8/h9H,2-4,6H2,1H3/b9-7+.
What are the key properties of butyl 2-cyanoethanimidate?
butyl 2-cyanoethanimidate has a molecular weight of 140.19 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyanoethanimidate is sourced from PubChem (CID 89030633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).