8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one

C14H15Cl2NO3 — CID 5474575

IUPAC8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one
SMILESO=c1ccc2ccc(O)c(CN(CCCl)CCCl)c2o1
InChIInChI=1S/C14H15Cl2NO3/c15-5-7-17(8-6-16)9-11-12(18)3-1-10-2-4-13(19)20-14(10)11/h1-4,18H,5-9H2
InChIKeyFAZSKHKWZHYVIY-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.78
Rot. Bonds6

About 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one

8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one (PubChem CID 5474575) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one
PubChem CID5474575
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one
SMILESO=c1ccc2ccc(O)c(CN(CCCl)CCCl)c2o1
InChIInChI=1S/C14H15Cl2NO3/c15-5-7-17(8-6-16)9-11-12(18)3-1-10-2-4-13(19)20-14(10)11/h1-4,18H,5-9H2
InChIKeyFAZSKHKWZHYVIY-UHFFFAOYSA-N
XLogP2.78
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one?
The IUPAC name of 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one (CID 5474575) is 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one is O=c1ccc2ccc(O)c(CN(CCCl)CCCl)c2o1.
What is the InChIKey of 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one?
The InChIKey is FAZSKHKWZHYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c15-5-7-17(8-6-16)9-11-12(18)3-1-10-2-4-13(19)20-14(10)11/h1-4,18H,5-9H2.
What are the key properties of 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one?
8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one has a molecular weight of 316.18 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 5474575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).