1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione

C19H19BrN2O2 — CID 70235129

IUPAC1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione
SMILESCCCCCc1c(N)c(Br)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19BrN2O2/c1-2-3-4-9-12-13-14(17(22)15(20)16(12)21)19(24)11-8-6-5-7-10(11)18(13)23/h5-8H,2-4,9,21-22H2,1H3
InChIKeyKPYWXWDWQAHZRF-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.12
Rot. Bonds4

About 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione

1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione (PubChem CID 70235129) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione.

Molecular Properties

Compound Name1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione
PubChem CID70235129
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione
SMILESCCCCCc1c(N)c(Br)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19BrN2O2/c1-2-3-4-9-12-13-14(17(22)15(20)16(12)21)19(24)11-8-6-5-7-10(11)18(13)23/h5-8H,2-4,9,21-22H2,1H3
InChIKeyKPYWXWDWQAHZRF-UHFFFAOYSA-N
XLogP4.12
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione?
The IUPAC name of 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione (CID 70235129) is 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione.
What is the SMILES notation for 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione?
The canonical SMILES for 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione is CCCCCc1c(N)c(Br)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione?
The InChIKey is KPYWXWDWQAHZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-2-3-4-9-12-13-14(17(22)15(20)16(12)21)19(24)11-8-6-5-7-10(11)18(13)23/h5-8H,2-4,9,21-22H2,1H3.
What are the key properties of 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione?
1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione has a molecular weight of 387.28 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione is sourced from PubChem (CID 70235129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).