[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate

C17H15ClN2O3 — CID 2808159

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate
SMILESNC(=NOC(=O)C1CCc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c18-13-8-5-12(6-9-13)16(19)20-23-17(21)15-10-7-11-3-1-2-4-14(11)22-15/h1-6,8-9,15H,7,10H2,(H2,19,20)
InChIKeyIRTJYOMLANVGSM-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.90
Rot. Bonds3

About [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate

[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 2808159) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID2808159
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate
SMILESNC(=NOC(=O)C1CCc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c18-13-8-5-12(6-9-13)16(19)20-23-17(21)15-10-7-11-3-1-2-4-14(11)22-15/h1-6,8-9,15H,7,10H2,(H2,19,20)
InChIKeyIRTJYOMLANVGSM-UHFFFAOYSA-N
XLogP2.90
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate (CID 2808159) is [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate is NC(=NOC(=O)C1CCc2ccccc2O1)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is IRTJYOMLANVGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-13-8-5-12(6-9-13)16(19)20-23-17(21)15-10-7-11-3-1-2-4-14(11)22-15/h1-6,8-9,15H,7,10H2,(H2,19,20).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate?
[[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 2808159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).