1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione

C22H16N2O7 — CID 174817201

IUPAC1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(cccc2[N+](=O)[O-])C(=O)c2c(O)c(O)cc(Nc3ccc(CCO)cc3)c21
InChIInChI=1S/C22H16N2O7/c25-9-8-11-4-6-12(7-5-11)23-14-10-16(26)21(28)19-18(14)22(29)17-13(20(19)27)2-1-3-15(17)24(30)31/h1-7,10,23,25-26,28H,8-9H2
InChIKeyUBQFRUCKMFQTHC-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.06
Rot. Bonds5

About 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione

1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione (PubChem CID 174817201) has the molecular formula C22H16N2O7 and a molecular weight of 420.38 g/mol. Its IUPAC name is 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
PubChem CID174817201
Molecular FormulaC22H16N2O7
Molecular Weight420.38 g/mol
Exact Mass420.10
IUPAC Name1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(cccc2[N+](=O)[O-])C(=O)c2c(O)c(O)cc(Nc3ccc(CCO)cc3)c21
InChIInChI=1S/C22H16N2O7/c25-9-8-11-4-6-12(7-5-11)23-14-10-16(26)21(28)19-18(14)22(29)17-13(20(19)27)2-1-3-15(17)24(30)31/h1-7,10,23,25-26,28H,8-9H2
InChIKeyUBQFRUCKMFQTHC-UHFFFAOYSA-N
XLogP3.06
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
The IUPAC name of 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione (CID 174817201) is 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
The canonical SMILES for 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione is O=C1c2c(cccc2[N+](=O)[O-])C(=O)c2c(O)c(O)cc(Nc3ccc(CCO)cc3)c21.
What is the InChIKey of 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
The InChIKey is UBQFRUCKMFQTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7/c25-9-8-11-4-6-12(7-5-11)23-14-10-16(26)21(28)19-18(14)22(29)17-13(20(19)27)2-1-3-15(17)24(30)31/h1-7,10,23,25-26,28H,8-9H2.
What are the key properties of 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione?
1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione has a molecular weight of 420.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione is sourced from PubChem (CID 174817201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).