methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate

C12H13ClN2O2 — CID 169366626

IUPACmethyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1/N=C(/N)CCl
InChIInChI=1S/C12H13ClN2O2/c1-17-12(16)7-6-9-4-2-3-5-10(9)15-11(14)8-13/h2-7H,8H2,1H3,(H2,14,15)
InChIKeyQJSDWHUKQYORDF-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate

methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate (PubChem CID 169366626) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
PubChem CID169366626
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1/N=C(/N)CCl
InChIInChI=1S/C12H13ClN2O2/c1-17-12(16)7-6-9-4-2-3-5-10(9)15-11(14)8-13/h2-7H,8H2,1H3,(H2,14,15)
InChIKeyQJSDWHUKQYORDF-UHFFFAOYSA-N
XLogP2.10
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
CID 73080445
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
CID 12066527
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate
CID 102198577
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate (CID 169366626) is methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate is COC(=O)C=Cc1ccccc1/N=C(/N)CCl.
What is the InChIKey of methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate?
The InChIKey is QJSDWHUKQYORDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-12(16)7-6-9-4-2-3-5-10(9)15-11(14)8-13/h2-7H,8H2,1H3,(H2,14,15).
What are the key properties of methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate?
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate has a molecular weight of 252.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 169366626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).