methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate

C11H10ClNO2 — CID 153330007

IUPACmethyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
SMILESC=Nc1cc(C(=O)OC)ccc1C(=C)Cl
InChIInChI=1S/C11H10ClNO2/c1-7(12)9-5-4-8(11(14)15-3)6-10(9)13-2/h4-6H,1-2H2,3H3
InChIKeyLDEBNNABIJKYJA-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.01
Rot. Bonds3

About methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate

methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate (PubChem CID 153330007) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
PubChem CID153330007
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
SMILESC=Nc1cc(C(=O)OC)ccc1C(=C)Cl
InChIInChI=1S/C11H10ClNO2/c1-7(12)9-5-4-8(11(14)15-3)6-10(9)13-2/h4-6H,1-2H2,3H3
InChIKeyLDEBNNABIJKYJA-UHFFFAOYSA-N
XLogP3.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
CID 145289554
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 5-[(1Z)-1-chloro-2,3-dimethylbuta-1,3-dienyl]-2-fluoro-4-(methylideneamino)benzoate
CID 166783574
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate?
The IUPAC name of methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate (CID 153330007) is methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate.
What is the SMILES notation for methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate?
The canonical SMILES for methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate is C=Nc1cc(C(=O)OC)ccc1C(=C)Cl.
What is the InChIKey of methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate?
The InChIKey is LDEBNNABIJKYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7(12)9-5-4-8(11(14)15-3)6-10(9)13-2/h4-6H,1-2H2,3H3.
What are the key properties of methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate?
methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate has a molecular weight of 223.66 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate is sourced from PubChem (CID 153330007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).