(2S)-N-ethyl-2-isocyanatopropanamide

C6H10N2O2 — CID 18600452

IUPAC(2S)-N-ethyl-2-isocyanatopropanamide
SMILESCCNC(=O)[C@H](C)N=C=O
InChIInChI=1S/C6H10N2O2/c1-3-7-6(10)5(2)8-4-9/h5H,3H2,1-2H3,(H,7,10)/t5-/m0/s1
InChIKeyUQAJATSFSGWVRJ-YFKPBYRVSA-N
MW142.16 g/mol
LogP-0.15
Rot. Bonds3

About (2S)-N-ethyl-2-isocyanatopropanamide

(2S)-N-ethyl-2-isocyanatopropanamide (PubChem CID 18600452) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is (2S)-N-ethyl-2-isocyanatopropanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-isocyanatopropanamide
PubChem CID18600452
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name(2S)-N-ethyl-2-isocyanatopropanamide
SMILESCCNC(=O)[C@H](C)N=C=O
InChIInChI=1S/C6H10N2O2/c1-3-7-6(10)5(2)8-4-9/h5H,3H2,1-2H3,(H,7,10)/t5-/m0/s1
InChIKeyUQAJATSFSGWVRJ-YFKPBYRVSA-N
XLogP-0.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-isocyanatopropanamide?
The IUPAC name of (2S)-N-ethyl-2-isocyanatopropanamide (CID 18600452) is (2S)-N-ethyl-2-isocyanatopropanamide.
What is the SMILES notation for (2S)-N-ethyl-2-isocyanatopropanamide?
The canonical SMILES for (2S)-N-ethyl-2-isocyanatopropanamide is CCNC(=O)[C@H](C)N=C=O.
What is the InChIKey of (2S)-N-ethyl-2-isocyanatopropanamide?
The InChIKey is UQAJATSFSGWVRJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-3-7-6(10)5(2)8-4-9/h5H,3H2,1-2H3,(H,7,10)/t5-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-isocyanatopropanamide?
(2S)-N-ethyl-2-isocyanatopropanamide has a molecular weight of 142.16 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-isocyanatopropanamide is sourced from PubChem (CID 18600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).