N-butylformamide;prop-1-yne

C8H15NO — CID 88728632

IUPACN-butylformamide;prop-1-yne
SMILESC#CC.CCCCNC=O
InChIInChI=1S/C5H11NO.C3H4/c1-2-3-4-6-5-7;1-3-2/h5H,2-4H2,1H3,(H,6,7);1H,2H3
InChIKeyMNHCKGCXYFFVQO-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.17
Rot. Bonds4

About N-butylformamide;prop-1-yne

N-butylformamide;prop-1-yne (PubChem CID 88728632) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is N-butylformamide;prop-1-yne.

Molecular Properties

Compound NameN-butylformamide;prop-1-yne
PubChem CID88728632
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC NameN-butylformamide;prop-1-yne
SMILESC#CC.CCCCNC=O
InChIInChI=1S/C5H11NO.C3H4/c1-2-3-4-6-5-7;1-3-2/h5H,2-4H2,1H3,(H,6,7);1H,2H3
InChIKeyMNHCKGCXYFFVQO-UHFFFAOYSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-butylformamide;prop-1-yne?
The IUPAC name of N-butylformamide;prop-1-yne (CID 88728632) is N-butylformamide;prop-1-yne.
What is the SMILES notation for N-butylformamide;prop-1-yne?
The canonical SMILES for N-butylformamide;prop-1-yne is C#CC.CCCCNC=O.
What is the InChIKey of N-butylformamide;prop-1-yne?
The InChIKey is MNHCKGCXYFFVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C3H4/c1-2-3-4-6-5-7;1-3-2/h5H,2-4H2,1H3,(H,6,7);1H,2H3.
What are the key properties of N-butylformamide;prop-1-yne?
N-butylformamide;prop-1-yne has a molecular weight of 141.21 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylformamide;prop-1-yne is sourced from PubChem (CID 88728632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).