2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione

C16H10ClNO2 — CID 90646353

IUPAC2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione
SMILESNC1=C(c2cccc(Cl)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10ClNO2/c17-10-5-3-4-9(8-10)13-14(18)16(20)12-7-2-1-6-11(12)15(13)19/h1-8H,18H2
InChIKeyLWMYDKVPHFMJQS-UHFFFAOYSA-N
MW283.71 g/mol
LogP3.09
Rot. Bonds1

About 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione

2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione (PubChem CID 90646353) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione
PubChem CID90646353
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione
SMILESNC1=C(c2cccc(Cl)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10ClNO2/c17-10-5-3-4-9(8-10)13-14(18)16(20)12-7-2-1-6-11(12)15(13)19/h1-8H,18H2
InChIKeyLWMYDKVPHFMJQS-UHFFFAOYSA-N
XLogP3.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.09
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

2-amino-3-(2-chlorophenyl)naphthalene-1,4-dione
CID 90646352
2-amino-3-(4-iodophenyl)naphthalene-1,4-dione
CID 1405554
2-amino-3-(4-fluorophenyl)naphthalene-1,4-dione
CID 950095
1-chloro-3-(2-phenylphenyl)benzene
CID 69293962
2,3-diaminonaphthalene-1,4-dione
CID 4167268
6-chloro-3-(7-chloro-1,4-dioxo-3-phenylnaphthalen-2-yl)-2-phenylnaphthalene-1,4-dione
CID 141466090
3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione
CID 15503368
2-amino-3-(2-bromophenyl)naphthalene-1,4-dione
CID 102334930
1-chloro-3-[2-[2-(3-chlorophenyl)phenyl]sulfanylphenyl]benzene
CID 54176640
2-chloro-1,3-bis(3-chlorophenyl)benzene
CID 54080795
5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one
CID 23316189
2-(3-chlorophenyl)benzenesulfinamide
CID 155244785

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione (CID 90646353) is 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione is NC1=C(c2cccc(Cl)c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione?
The InChIKey is LWMYDKVPHFMJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-10-5-3-4-9(8-10)13-14(18)16(20)12-7-2-1-6-11(12)15(13)19/h1-8H,18H2.
What are the key properties of 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione?
2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione has a molecular weight of 283.71 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 90646353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).