2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione

C20H19Cl2NO3 — CID 3028902

IUPAC2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(CO)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C20H19Cl2NO3/c21-9-11-23(12-10-22)15-7-5-14(6-8-15)20(13-24)18(25)16-3-1-2-4-17(16)19(20)26/h1-8,24H,9-13H2
InChIKeyMKVOFWLNNLQAQY-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione

2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione (PubChem CID 3028902) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione
PubChem CID3028902
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(CO)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C20H19Cl2NO3/c21-9-11-23(12-10-22)15-7-5-14(6-8-15)20(13-24)18(25)16-3-1-2-4-17(16)19(20)26/h1-8,24H,9-13H2
InChIKeyMKVOFWLNNLQAQY-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione?
The IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione (CID 3028902) is 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione.
What is the SMILES notation for 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione?
The canonical SMILES for 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione is O=C1c2ccccc2C(=O)C1(CO)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione?
The InChIKey is MKVOFWLNNLQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c21-9-11-23(12-10-22)15-7-5-14(6-8-15)20(13-24)18(25)16-3-1-2-4-17(16)19(20)26/h1-8,24H,9-13H2.
What are the key properties of 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione?
2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione has a molecular weight of 392.28 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione is sourced from PubChem (CID 3028902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).