2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione

C18H12ClNO2 — CID 162398031

IUPAC2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione
SMILESNC1=C(/C=C/c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12ClNO2/c19-12-8-5-11(6-9-12)7-10-15-16(20)18(22)14-4-2-1-3-13(14)17(15)21/h1-10H,20H2/b10-7+
InChIKeyCXMJFORZVATSLT-JXMROGBWSA-N
MW309.75 g/mol
LogP3.65
Rot. Bonds2

About 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione

2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione (PubChem CID 162398031) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione
PubChem CID162398031
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione
SMILESNC1=C(/C=C/c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12ClNO2/c19-12-8-5-11(6-9-12)7-10-15-16(20)18(22)14-4-2-1-3-13(14)17(15)21/h1-10H,20H2/b10-7+
InChIKeyCXMJFORZVATSLT-JXMROGBWSA-N
XLogP3.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(E)-2-[2-[2-[(Z)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 101472546
2,3-diaminonaphthalene-1,4-dione
CID 4167268
2-[2-(4-aminophenyl)ethenyl]anthracene-9,10-dione
CID 175395757
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate
CID 71829921
(E)-2-(4-chlorophenyl)-N-phenyl-N-propan-2-ylethenesulfonamide
CID 56541872
2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 131989084
1-chloro-3-[2-(4-chlorophenyl)ethenyl]benzene
CID 66772159
2-amino-3-(2-chlorophenyl)naphthalene-1,4-dione
CID 90646352
2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione
CID 4043958
1-[(E)-2-bromoethenyl]-4-chlorobenzene
CID 5372382
2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione
CID 90646353
4-[(E)-2-(4-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650306

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione (CID 162398031) is 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione is NC1=C(/C=C/c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione?
The InChIKey is CXMJFORZVATSLT-JXMROGBWSA-N. The full InChI is InChI=1S/C18H12ClNO2/c19-12-8-5-11(6-9-12)7-10-15-16(20)18(22)14-4-2-1-3-13(14)17(15)21/h1-10H,20H2/b10-7+.
What are the key properties of 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione?
2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione has a molecular weight of 309.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione is sourced from PubChem (CID 162398031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).