2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione

C19H10ClNO4 — CID 139085823

IUPAC2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc3oc(=O)ccc3c2)C(=O)c2ccccc21
InChIInChI=1S/C19H10ClNO4/c20-16-17(19(24)13-4-2-1-3-12(13)18(16)23)21-11-6-7-14-10(9-11)5-8-15(22)25-14/h1-9,21H
InChIKeyZBJKHYCRYFXCHQ-UHFFFAOYSA-N
MW351.75 g/mol
LogP3.73
Rot. Bonds2

About 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione

2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione (PubChem CID 139085823) has the molecular formula C19H10ClNO4 and a molecular weight of 351.75 g/mol. Its IUPAC name is 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione
PubChem CID139085823
Molecular FormulaC19H10ClNO4
Molecular Weight351.75 g/mol
Exact Mass351.03
IUPAC Name2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc3oc(=O)ccc3c2)C(=O)c2ccccc21
InChIInChI=1S/C19H10ClNO4/c20-16-17(19(24)13-4-2-1-3-12(13)18(16)23)21-11-6-7-14-10(9-11)5-8-15(22)25-14/h1-9,21H
InChIKeyZBJKHYCRYFXCHQ-UHFFFAOYSA-N
XLogP3.73
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione (CID 139085823) is 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2ccc3oc(=O)ccc3c2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione?
The InChIKey is ZBJKHYCRYFXCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClNO4/c20-16-17(19(24)13-4-2-1-3-12(13)18(16)23)21-11-6-7-14-10(9-11)5-8-15(22)25-14/h1-9,21H.
What are the key properties of 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione?
2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione has a molecular weight of 351.75 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione is sourced from PubChem (CID 139085823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).