1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione

C18H16ClNO3 — CID 168640682

IUPAC1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
SMILESCc1ccc2c(c1NCC(O)CCl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16ClNO3/c1-10-6-7-14-15(16(10)20-9-11(21)8-19)18(23)13-5-3-2-4-12(13)17(14)22/h2-7,11,20-21H,8-9H2,1H3
InChIKeyRVPQMTCLOIRTAG-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.78
Rot. Bonds4

About 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione

1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione (PubChem CID 168640682) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
PubChem CID168640682
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
SMILESCc1ccc2c(c1NCC(O)CCl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16ClNO3/c1-10-6-7-14-15(16(10)20-9-11(21)8-19)18(23)13-5-3-2-4-12(13)17(14)22/h2-7,11,20-21H,8-9H2,1H3
InChIKeyRVPQMTCLOIRTAG-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione?
The IUPAC name of 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione (CID 168640682) is 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione?
The canonical SMILES for 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione is Cc1ccc2c(c1NCC(O)CCl)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione?
The InChIKey is RVPQMTCLOIRTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-10-6-7-14-15(16(10)20-9-11(21)8-19)18(23)13-5-3-2-4-12(13)17(14)22/h2-7,11,20-21H,8-9H2,1H3.
What are the key properties of 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione?
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione has a molecular weight of 329.78 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione is sourced from PubChem (CID 168640682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).