4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate

C17H14BrN4O2- — CID 21028602

IUPAC4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate
SMILESCNc1cccc(/N=C2\C=C(N)c3c([O-])c(Br)cc(N)c3C2=O)c1
InChIInChI=1S/C17H15BrN4O2/c1-21-8-3-2-4-9(5-8)22-13-7-12(20)14-15(17(13)24)11(19)6-10(18)16(14)23/h2-7,21,23H,19-20H2,1H3/p-1/b22-13+
InChIKeyOHHFMQNZIQKRQQ-LPYMAVHISA-M
MW386.23 g/mol
LogP2.42
Rot. Bonds2

About 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate

4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate (PubChem CID 21028602) has the molecular formula C17H14BrN4O2- and a molecular weight of 386.23 g/mol. Its IUPAC name is 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate.

Molecular Properties

Compound Name4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate
PubChem CID21028602
Molecular FormulaC17H14BrN4O2-
Molecular Weight386.23 g/mol
Exact Mass385.03
IUPAC Name4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate
SMILESCNc1cccc(/N=C2\C=C(N)c3c([O-])c(Br)cc(N)c3C2=O)c1
InChIInChI=1S/C17H15BrN4O2/c1-21-8-3-2-4-9(5-8)22-13-7-12(20)14-15(17(13)24)11(19)6-10(18)16(14)23/h2-7,21,23H,19-20H2,1H3/p-1/b22-13+
InChIKeyOHHFMQNZIQKRQQ-LPYMAVHISA-M
XLogP2.42
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate?
The IUPAC name of 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate (CID 21028602) is 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate.
What is the SMILES notation for 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate?
The canonical SMILES for 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate is CNc1cccc(/N=C2\C=C(N)c3c([O-])c(Br)cc(N)c3C2=O)c1.
What is the InChIKey of 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate?
The InChIKey is OHHFMQNZIQKRQQ-LPYMAVHISA-M. The full InChI is InChI=1S/C17H15BrN4O2/c1-21-8-3-2-4-9(5-8)22-13-7-12(20)14-15(17(13)24)11(19)6-10(18)16(14)23/h2-7,21,23H,19-20H2,1H3/p-1/b22-13+.
What are the key properties of 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate?
4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate has a molecular weight of 386.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate is sourced from PubChem (CID 21028602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).