[(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate

C14H11ClN2O5 — CID 154884101

IUPAC[(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate
SMILESCC(=O)NC(=O)c1cc2cc(Cl)ccc2o/c1=N\OC(C)=O
InChIInChI=1S/C14H11ClN2O5/c1-7(18)16-13(20)11-6-9-5-10(15)3-4-12(9)21-14(11)17-22-8(2)19/h3-6H,1-2H3,(H,16,18,20)/b17-14-
InChIKeyNJEPRZLHIIQEBB-VKAVYKQESA-N
MW322.70 g/mol
LogP1.74
Rot. Bonds2

About [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate

[(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate (PubChem CID 154884101) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate
PubChem CID154884101
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name[(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate
SMILESCC(=O)NC(=O)c1cc2cc(Cl)ccc2o/c1=N\OC(C)=O
InChIInChI=1S/C14H11ClN2O5/c1-7(18)16-13(20)11-6-9-5-10(15)3-4-12(9)21-14(11)17-22-8(2)19/h3-6H,1-2H3,(H,16,18,20)/b17-14-
InChIKeyNJEPRZLHIIQEBB-VKAVYKQESA-N
XLogP1.74
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate?
The IUPAC name of [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate (CID 154884101) is [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate.
What is the SMILES notation for [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate?
The canonical SMILES for [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate is CC(=O)NC(=O)c1cc2cc(Cl)ccc2o/c1=N\OC(C)=O.
What is the InChIKey of [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate?
The InChIKey is NJEPRZLHIIQEBB-VKAVYKQESA-N. The full InChI is InChI=1S/C14H11ClN2O5/c1-7(18)16-13(20)11-6-9-5-10(15)3-4-12(9)21-14(11)17-22-8(2)19/h3-6H,1-2H3,(H,16,18,20)/b17-14-.
What are the key properties of [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate?
[(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate has a molecular weight of 322.70 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-(acetylcarbamoyl)-6-chlorochromen-2-ylidene]amino] acetate is sourced from PubChem (CID 154884101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).