2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide

C28H22N6O4 — CID 70829188

IUPAC2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide
SMILESNNC(=O)c1ccccc1Nc1cccc2c1C(=O)c1cccc(Nc3ccccc3C(=O)NN)c1C2=O
InChIInChI=1S/C28H22N6O4/c29-33-27(37)15-7-1-3-11-19(15)31-21-13-5-9-17-23(21)25(35)18-10-6-14-22(24(18)26(17)36)32-20-12-4-2-8-16(20)28(38)34-30/h1-14,31-32H,29-30H2,(H,33,37)(H,34,38)
InChIKeyJKOKQHLCZAGJGW-UHFFFAOYSA-N
MW506.52 g/mol
LogP3.16
Rot. Bonds6

About 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide

2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide (PubChem CID 70829188) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide.

Molecular Properties

Compound Name2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide
PubChem CID70829188
Molecular FormulaC28H22N6O4
Molecular Weight506.52 g/mol
Exact Mass506.17
IUPAC Name2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide
SMILESNNC(=O)c1ccccc1Nc1cccc2c1C(=O)c1cccc(Nc3ccccc3C(=O)NN)c1C2=O
InChIInChI=1S/C28H22N6O4/c29-33-27(37)15-7-1-3-11-19(15)31-21-13-5-9-17-23(21)25(35)18-10-6-14-22(24(18)26(17)36)32-20-12-4-2-8-16(20)28(38)34-30/h1-14,31-32H,29-30H2,(H,33,37)(H,34,38)
InChIKeyJKOKQHLCZAGJGW-UHFFFAOYSA-N
XLogP3.16
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide?
The IUPAC name of 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide (CID 70829188) is 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide.
What is the SMILES notation for 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide?
The canonical SMILES for 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide is NNC(=O)c1ccccc1Nc1cccc2c1C(=O)c1cccc(Nc3ccccc3C(=O)NN)c1C2=O.
What is the InChIKey of 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide?
The InChIKey is JKOKQHLCZAGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O4/c29-33-27(37)15-7-1-3-11-19(15)31-21-13-5-9-17-23(21)25(35)18-10-6-14-22(24(18)26(17)36)32-20-12-4-2-8-16(20)28(38)34-30/h1-14,31-32H,29-30H2,(H,33,37)(H,34,38).
What are the key properties of 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide?
2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide has a molecular weight of 506.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(hydrazinecarbonyl)anilino]-9,10-dioxoanthracen-1-yl]amino]benzohydrazide is sourced from PubChem (CID 70829188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).