butyl N-(2-cyanoacetyl)carbamimidate

C8H13N3O2 — CID 152777465

IUPACbutyl N-(2-cyanoacetyl)carbamimidate
SMILES[H]/N=C(/NC(=O)CC#N)OCCCC
InChIInChI=1S/C8H13N3O2/c1-2-3-6-13-8(10)11-7(12)4-5-9/h2-4,6H2,1H3,(H2,10,11,12)
InChIKeyBNPUZCGGGARYGM-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.77
Rot. Bonds4

About butyl N-(2-cyanoacetyl)carbamimidate

butyl N-(2-cyanoacetyl)carbamimidate (PubChem CID 152777465) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is butyl N-(2-cyanoacetyl)carbamimidate.

Molecular Properties

Compound Namebutyl N-(2-cyanoacetyl)carbamimidate
PubChem CID152777465
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namebutyl N-(2-cyanoacetyl)carbamimidate
SMILES[H]/N=C(/NC(=O)CC#N)OCCCC
InChIInChI=1S/C8H13N3O2/c1-2-3-6-13-8(10)11-7(12)4-5-9/h2-4,6H2,1H3,(H2,10,11,12)
InChIKeyBNPUZCGGGARYGM-UHFFFAOYSA-N
XLogP0.77
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-cyanoethanimidate
CID 89030633
butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
CID 108558979
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
2-(2-cyanoacetyl)-2-methylpropanediimidamide
CID 151732695
butyl 3-iminoheptanoate
CID 56992014
3-cyanopropyl nonyl carbonate
CID 155213062
2-cyanoethyl dodecyl carbonate
CID 155213216
2-cyano-N-[(2R)-hexan-2-yl]acetamide
CID 94372249
dibutyl hex-3-ynedioate
CID 87458228
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
butoxycarbonylcarbamic acid
CID 22136826

Frequently Asked Questions

What is the IUPAC name of butyl N-(2-cyanoacetyl)carbamimidate?
The IUPAC name of butyl N-(2-cyanoacetyl)carbamimidate (CID 152777465) is butyl N-(2-cyanoacetyl)carbamimidate.
What is the SMILES notation for butyl N-(2-cyanoacetyl)carbamimidate?
The canonical SMILES for butyl N-(2-cyanoacetyl)carbamimidate is [H]/N=C(/NC(=O)CC#N)OCCCC.
What is the InChIKey of butyl N-(2-cyanoacetyl)carbamimidate?
The InChIKey is BNPUZCGGGARYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-3-6-13-8(10)11-7(12)4-5-9/h2-4,6H2,1H3,(H2,10,11,12).
What are the key properties of butyl N-(2-cyanoacetyl)carbamimidate?
butyl N-(2-cyanoacetyl)carbamimidate has a molecular weight of 183.21 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-cyanoacetyl)carbamimidate is sourced from PubChem (CID 152777465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).