3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione

C21H12ClNO5 — CID 11234788

IUPAC3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(C1=C(N)C(=O)c3ccccc3C1=O)=C(Cl)C2=O
InChIInChI=1S/C21H12ClNO5/c1-28-12-8-4-7-11-13(12)21(27)14(16(22)19(11)25)15-17(23)20(26)10-6-3-2-5-9(10)18(15)24/h2-8H,23H2,1H3
InChIKeyNUHYHVUTFRWNQE-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.86
Rot. Bonds2

About 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione

3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione (PubChem CID 11234788) has the molecular formula C21H12ClNO5 and a molecular weight of 393.78 g/mol. Its IUPAC name is 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione
PubChem CID11234788
Molecular FormulaC21H12ClNO5
Molecular Weight393.78 g/mol
Exact Mass393.04
IUPAC Name3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(C1=C(N)C(=O)c3ccccc3C1=O)=C(Cl)C2=O
InChIInChI=1S/C21H12ClNO5/c1-28-12-8-4-7-11-13(12)21(27)14(16(22)19(11)25)15-17(23)20(26)10-6-3-2-5-9(10)18(15)24/h2-8H,23H2,1H3
InChIKeyNUHYHVUTFRWNQE-UHFFFAOYSA-N
XLogP2.86
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione?
The IUPAC name of 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione (CID 11234788) is 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione?
The canonical SMILES for 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione is COc1cccc2c1C(=O)C(C1=C(N)C(=O)c3ccccc3C1=O)=C(Cl)C2=O.
What is the InChIKey of 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione?
The InChIKey is NUHYHVUTFRWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO5/c1-28-12-8-4-7-11-13(12)21(27)14(16(22)19(11)25)15-17(23)20(26)10-6-3-2-5-9(10)18(15)24/h2-8H,23H2,1H3.
What are the key properties of 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione?
3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione has a molecular weight of 393.78 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,4-dioxonaphthalen-2-yl)-2-chloro-5-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 11234788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).