2-chloro-1-isocyanatoprop-1-ene

C4H4ClNO — CID 71409202

IUPAC2-chloro-1-isocyanatoprop-1-ene
SMILESCC(Cl)=CN=C=O
InChIInChI=1S/C4H4ClNO/c1-4(5)2-6-3-7/h2H,1H3
InChIKeyRRYFGEDACCHPPR-UHFFFAOYSA-N
MW117.53 g/mol
LogP1.42
Rot. Bonds1

About 2-chloro-1-isocyanatoprop-1-ene

2-chloro-1-isocyanatoprop-1-ene (PubChem CID 71409202) has the molecular formula C4H4ClNO and a molecular weight of 117.53 g/mol. Its IUPAC name is 2-chloro-1-isocyanatoprop-1-ene.

Molecular Properties

Compound Name2-chloro-1-isocyanatoprop-1-ene
PubChem CID71409202
Molecular FormulaC4H4ClNO
Molecular Weight117.53 g/mol
Exact Mass117.00
IUPAC Name2-chloro-1-isocyanatoprop-1-ene
SMILESCC(Cl)=CN=C=O
InChIInChI=1S/C4H4ClNO/c1-4(5)2-6-3-7/h2H,1H3
InChIKeyRRYFGEDACCHPPR-UHFFFAOYSA-N
XLogP1.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.53
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-diisocyanatoprop-1-ene
CID 57170276
N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine
CID 134361316
6-chloro-3-methylhepta-3,5-dien-2-one
CID 123359720
4-isocyanatobut-3-enoyl chloride
CID 173263420
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
isocyanatoethene;methane
CID 162270970
phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene
CID 175268054
N-methylcarbamoyl chloride;methylimino(oxo)methane
CID 162155810
cesium 2-oxopropanoate
CID 23676701
2-chloroprop-1-en-1-amine
CID 151379752
(E)-2-chloroprop-1-ene-1-thiol
CID 143576946
(E)-4-chloropent-3-en-1-yne
CID 143498837

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isocyanatoprop-1-ene?
The IUPAC name of 2-chloro-1-isocyanatoprop-1-ene (CID 71409202) is 2-chloro-1-isocyanatoprop-1-ene.
What is the SMILES notation for 2-chloro-1-isocyanatoprop-1-ene?
The canonical SMILES for 2-chloro-1-isocyanatoprop-1-ene is CC(Cl)=CN=C=O.
What is the InChIKey of 2-chloro-1-isocyanatoprop-1-ene?
The InChIKey is RRYFGEDACCHPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO/c1-4(5)2-6-3-7/h2H,1H3.
What are the key properties of 2-chloro-1-isocyanatoprop-1-ene?
2-chloro-1-isocyanatoprop-1-ene has a molecular weight of 117.53 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyanatoprop-1-ene is sourced from PubChem (CID 71409202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).