2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione

C10H6ClN3O4 — CID 12678262

IUPAC2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione
SMILESNC1=C(Cl)C(=O)c2c(N)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C10H6ClN3O4/c11-7-8(13)10(16)6-4(14(17)18)2-1-3(12)5(6)9(7)15/h1-2H,12-13H2
InChIKeyWGCWGPTZWMVQFS-UHFFFAOYSA-N
MW267.63 g/mol
LogP0.97
Rot. Bonds1

About 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione

2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione (PubChem CID 12678262) has the molecular formula C10H6ClN3O4 and a molecular weight of 267.63 g/mol. Its IUPAC name is 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione
PubChem CID12678262
Molecular FormulaC10H6ClN3O4
Molecular Weight267.63 g/mol
Exact Mass267.00
IUPAC Name2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione
SMILESNC1=C(Cl)C(=O)c2c(N)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C10H6ClN3O4/c11-7-8(13)10(16)6-4(14(17)18)2-1-3(12)5(6)9(7)15/h1-2H,12-13H2
InChIKeyWGCWGPTZWMVQFS-UHFFFAOYSA-N
XLogP0.97
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-diamino-3-chloro-8-nitronaphthalene-1,4-dione?
The IUPAC name of 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione (CID 12678262) is 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione.
What is the SMILES notation for 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione?
The canonical SMILES for 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione is NC1=C(Cl)C(=O)c2c(N)ccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione?
The InChIKey is WGCWGPTZWMVQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O4/c11-7-8(13)10(16)6-4(14(17)18)2-1-3(12)5(6)9(7)15/h1-2H,12-13H2.
What are the key properties of 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione?
2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione has a molecular weight of 267.63 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-chloro-8-nitronaphthalene-1,4-dione is sourced from PubChem (CID 12678262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).