[(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate

C10H9ClN2O2 — CID 56805773

IUPAC[(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate
SMILESC=CC(=O)O/N=C(/N)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN2O2/c1-2-9(14)15-13-10(12)7-3-5-8(11)6-4-7/h2-6H,1H2,(H2,12,13)
InChIKeyKAHKDWZHMZKYRS-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.69
Rot. Bonds3

About [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate

[(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate (PubChem CID 56805773) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate.

Molecular Properties

Compound Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate
PubChem CID56805773
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate
SMILESC=CC(=O)O/N=C(/N)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN2O2/c1-2-9(14)15-13-10(12)7-3-5-8(11)6-4-7/h2-6H,1H2,(H2,12,13)
InChIKeyKAHKDWZHMZKYRS-UHFFFAOYSA-N
XLogP1.69
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
CID 2276422
4-chloro-N'-[(Z)-4-methylpent-2-en-3-yl]oxybenzenecarboximidamide
CID 146424602
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
[[amino-(4-chlorophenyl)methylidene]amino] 2-cyclohexylacetate
CID 2910703
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate?
The IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate (CID 56805773) is [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate.
What is the SMILES notation for [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate?
The canonical SMILES for [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate is C=CC(=O)O/N=C(/N)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate?
The InChIKey is KAHKDWZHMZKYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-9(14)15-13-10(12)7-3-5-8(11)6-4-7/h2-6H,1H2,(H2,12,13).
What are the key properties of [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate?
[(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate has a molecular weight of 224.65 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-chlorophenyl)methylidene]amino] prop-2-enoate is sourced from PubChem (CID 56805773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).