N-butan-2-yl-2-isocyanoacetamide

C7H12N2O — CID 108814669

IUPACN-butan-2-yl-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NC(C)CC
InChIInChI=1S/C7H12N2O/c1-4-6(2)9-7(10)5-8-3/h6H,4-5H2,1-2H3,(H,9,10)
InChIKeyDLUXXZIHAZTSRU-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.82
Rot. Bonds3

About N-butan-2-yl-2-isocyanoacetamide

N-butan-2-yl-2-isocyanoacetamide (PubChem CID 108814669) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is N-butan-2-yl-2-isocyanoacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-isocyanoacetamide
PubChem CID108814669
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC NameN-butan-2-yl-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NC(C)CC
InChIInChI=1S/C7H12N2O/c1-4-6(2)9-7(10)5-8-3/h6H,4-5H2,1-2H3,(H,9,10)
InChIKeyDLUXXZIHAZTSRU-UHFFFAOYSA-N
XLogP0.82
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
3-amino-N-butan-2-ylpropanamide
CID 16784988
N-butan-2-yl-4-oxopentanamide
CID 60635035
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
3-amino-N-[(2S)-butan-2-yl]butanamide
CID 142118681
2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616
N-butan-2-ylcarbamoyl iodide
CID 118554163
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
N-butan-2-yl-2-[2-(dimethylamino)ethylamino]acetamide
CID 43180189
N-butan-2-yl-2-(octylamino)acetamide
CID 78914360

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-isocyanoacetamide?
The IUPAC name of N-butan-2-yl-2-isocyanoacetamide (CID 108814669) is N-butan-2-yl-2-isocyanoacetamide.
What is the SMILES notation for N-butan-2-yl-2-isocyanoacetamide?
The canonical SMILES for N-butan-2-yl-2-isocyanoacetamide is [C-]#[N+]CC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-2-isocyanoacetamide?
The InChIKey is DLUXXZIHAZTSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-4-6(2)9-7(10)5-8-3/h6H,4-5H2,1-2H3,(H,9,10).
What are the key properties of N-butan-2-yl-2-isocyanoacetamide?
N-butan-2-yl-2-isocyanoacetamide has a molecular weight of 140.19 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-isocyanoacetamide is sourced from PubChem (CID 108814669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).