2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione

C17H10ClNO3 — CID 91742020

IUPAC2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione
SMILESCC1=C/C(=N\C2=CC(=O)c3ccccc3C2=O)C=C(Cl)C1=O
InChIInChI=1S/C17H10ClNO3/c1-9-6-10(7-13(18)16(9)21)19-14-8-15(20)11-4-2-3-5-12(11)17(14)22/h2-8H,1H3/b19-10+
InChIKeyZOHLSTLFDHUAQL-VXLYETTFSA-N
MW311.72 g/mol
LogP3.04
Rot. Bonds1

About 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione

2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione (PubChem CID 91742020) has the molecular formula C17H10ClNO3 and a molecular weight of 311.72 g/mol. Its IUPAC name is 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione
PubChem CID91742020
Molecular FormulaC17H10ClNO3
Molecular Weight311.72 g/mol
Exact Mass311.03
IUPAC Name2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione
SMILESCC1=C/C(=N\C2=CC(=O)c3ccccc3C2=O)C=C(Cl)C1=O
InChIInChI=1S/C17H10ClNO3/c1-9-6-10(7-13(18)16(9)21)19-14-8-15(20)11-4-2-3-5-12(11)17(14)22/h2-8H,1H3/b19-10+
InChIKeyZOHLSTLFDHUAQL-VXLYETTFSA-N
XLogP3.04
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione?
The IUPAC name of 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione (CID 91742020) is 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione?
The canonical SMILES for 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione is CC1=C/C(=N\C2=CC(=O)c3ccccc3C2=O)C=C(Cl)C1=O.
What is the InChIKey of 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione?
The InChIKey is ZOHLSTLFDHUAQL-VXLYETTFSA-N. The full InChI is InChI=1S/C17H10ClNO3/c1-9-6-10(7-13(18)16(9)21)19-14-8-15(20)11-4-2-3-5-12(11)17(14)22/h2-8H,1H3/b19-10+.
What are the key properties of 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione?
2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione has a molecular weight of 311.72 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]naphthalene-1,4-dione is sourced from PubChem (CID 91742020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).