1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile

C16H7ClN4O2 — CID 159694004

IUPAC1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
SMILESN#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C16H7ClN4O2/c17-6-1-2-7-8(3-6)16(23)12-11(15(7)22)13(20)9(4-18)10(5-19)14(12)21/h1-3H,20-21H2
InChIKeyMWTRLEHTPQYRLF-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.02
Rot. Bonds

About 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile

1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile (PubChem CID 159694004) has the molecular formula C16H7ClN4O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
PubChem CID159694004
Molecular FormulaC16H7ClN4O2
Molecular Weight322.71 g/mol
Exact Mass322.03
IUPAC Name1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
SMILESN#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C16H7ClN4O2/c17-6-1-2-7-8(3-6)16(23)12-11(15(7)22)13(20)9(4-18)10(5-19)14(12)21/h1-3H,20-21H2
InChIKeyMWTRLEHTPQYRLF-UHFFFAOYSA-N
XLogP2.02
TPSA133.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 20541096
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
3-amino-6-chloro-9-oxoindeno[1,2-b]pyrazine-2-carbonitrile
CID 70987443
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
1-amino-7-chloro-2-phenylsulfanylanthracene-9,10-dione
CID 54276735
2-amino-4-(4-chloro-2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393282
2-amino-4-(5-chloro-2-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393229
1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide
CID 67823917
3-chlorophenanthrene-9,10-dione
CID 67151037
1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
CID 57038615
2-amino-4-(2,4-dichlorophenyl)thiophene-3-carbonitrile
CID 672395
1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione
CID 70527047

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile?
The IUPAC name of 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile (CID 159694004) is 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile?
The canonical SMILES for 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile is N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1cc(Cl)ccc1C2=O.
What is the InChIKey of 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile?
The InChIKey is MWTRLEHTPQYRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClN4O2/c17-6-1-2-7-8(3-6)16(23)12-11(15(7)22)13(20)9(4-18)10(5-19)14(12)21/h1-3H,20-21H2.
What are the key properties of 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile?
1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile has a molecular weight of 322.71 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile is sourced from PubChem (CID 159694004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).