methyl (Z)-3-chloro-2-isocyanoprop-2-enoate

C5H4ClNO2 — CID 11550034

IUPACmethyl (Z)-3-chloro-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\Cl)C(=O)OC
InChIInChI=1S/C5H4ClNO2/c1-7-4(3-6)5(8)9-2/h3H,2H3/b4-3-
InChIKeyCJCGTNPODAKICJ-ARJAWSKDSA-N
MW145.55 g/mol
LogP1.16
Rot. Bonds1

About methyl (Z)-3-chloro-2-isocyanoprop-2-enoate

methyl (Z)-3-chloro-2-isocyanoprop-2-enoate (PubChem CID 11550034) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is methyl (Z)-3-chloro-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-chloro-2-isocyanoprop-2-enoate
PubChem CID11550034
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Namemethyl (Z)-3-chloro-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\Cl)C(=O)OC
InChIInChI=1S/C5H4ClNO2/c1-7-4(3-6)5(8)9-2/h3H,2H3/b4-3-
InChIKeyCJCGTNPODAKICJ-ARJAWSKDSA-N
XLogP1.16
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-chloro-2-isocyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
methyl 2-isocyano-3-methylbut-2-enoate
CID 20667187
methyl (E)-2-isocyano-3-(thiophen-3-ylamino)prop-2-enoate
CID 58742283
methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
CID 170565579
dimethyl oxalate
CID 11120
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
dimethyl oxalate;hydrochloride
CID 172754902
methyl (Z)-2-bromobut-2-enoate
CID 6372571
(Z)-2-isocyanobut-2-enoic acid
CID 59348367
methyl 2-cyclohexylidene-2-isocyanoacetate
CID 71403612

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-chloro-2-isocyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-chloro-2-isocyanoprop-2-enoate (CID 11550034) is methyl (Z)-3-chloro-2-isocyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-chloro-2-isocyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-chloro-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\Cl)C(=O)OC.
What is the InChIKey of methyl (Z)-3-chloro-2-isocyanoprop-2-enoate?
The InChIKey is CJCGTNPODAKICJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H4ClNO2/c1-7-4(3-6)5(8)9-2/h3H,2H3/b4-3-.
What are the key properties of methyl (Z)-3-chloro-2-isocyanoprop-2-enoate?
methyl (Z)-3-chloro-2-isocyanoprop-2-enoate has a molecular weight of 145.55 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-chloro-2-isocyanoprop-2-enoate is sourced from PubChem (CID 11550034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).