2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione

C19H17Cl2NO4 — CID 122190514

IUPAC2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(CN(CCCl)CCCl)cc(O)c21
InChIInChI=1S/C19H17Cl2NO4/c20-5-7-22(8-6-21)10-11-9-14(23)15-16(17(11)24)19(26)13-4-2-1-3-12(13)18(15)25/h1-4,9,23-24H,5-8,10H2
InChIKeyPCRAINYXUPQFIA-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.15
Rot. Bonds6

About 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione

2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione (PubChem CID 122190514) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione
PubChem CID122190514
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(CN(CCCl)CCCl)cc(O)c21
InChIInChI=1S/C19H17Cl2NO4/c20-5-7-22(8-6-21)10-11-9-14(23)15-16(17(11)24)19(26)13-4-2-1-3-12(13)18(15)25/h1-4,9,23-24H,5-8,10H2
InChIKeyPCRAINYXUPQFIA-UHFFFAOYSA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione (CID 122190514) is 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(CN(CCCl)CCCl)cc(O)c21.
What is the InChIKey of 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione?
The InChIKey is PCRAINYXUPQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c20-5-7-22(8-6-21)10-11-9-14(23)15-16(17(11)24)19(26)13-4-2-1-3-12(13)18(15)25/h1-4,9,23-24H,5-8,10H2.
What are the key properties of 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione?
2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione has a molecular weight of 394.25 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)aminomethyl]-1,4-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 122190514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).