methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate

C7H10ClNO2 — CID 89206851

IUPACmethyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(NCl)C1
InChIInChI=1S/C7H10ClNO2/c1-11-7(10)5-2-3-6(4-5)9-8/h2-3,5-6,9H,4H2,1H3
InChIKeyLJWSMVZKNFMHTC-UHFFFAOYSA-N
MW175.62 g/mol
LogP0.85
Rot. Bonds2

About methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate

methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate (PubChem CID 89206851) has the molecular formula C7H10ClNO2 and a molecular weight of 175.62 g/mol. Its IUPAC name is methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate
PubChem CID89206851
Molecular FormulaC7H10ClNO2
Molecular Weight175.62 g/mol
Exact Mass175.04
IUPAC Namemethyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(NCl)C1
InChIInChI=1S/C7H10ClNO2/c1-11-7(10)5-2-3-6(4-5)9-8/h2-3,5-6,9H,4H2,1H3
InChIKeyLJWSMVZKNFMHTC-UHFFFAOYSA-N
XLogP0.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 18538082
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
methyl 4,5-dimethylcyclohex-2-ene-1-carboxylate
CID 58517086
dimethyl 6-methylcyclohex-4-ene-1,3-dicarboxylate
CID 58517083
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
CID 160681857
methyl 4-hydroxycyclohex-2-ene-1-carboxylate
CID 85312144
(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 159849973
ethyl (1S,4R)-4-aminocyclopent-2-ene-1-carboxylate
CID 45090189
methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate
CID 58517085

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate (CID 89206851) is methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate is COC(=O)C1C=CC(NCl)C1.
What is the InChIKey of methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate?
The InChIKey is LJWSMVZKNFMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO2/c1-11-7(10)5-2-3-6(4-5)9-8/h2-3,5-6,9H,4H2,1H3.
What are the key properties of methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate?
methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate has a molecular weight of 175.62 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloroamino)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 89206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).