[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate

C11H5Cl2N3O6 — CID 54405377

IUPAC[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate
SMILESCC(=O)ON=C1C(=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H5Cl2N3O6/c1-3(17)22-15-8-10(18)6-5(14-11(8)19)2-4(12)7(13)9(6)16(20)21/h2H,1H3,(H,14,19)
InChIKeyVQHXPPSSUDHRCT-UHFFFAOYSA-N
MW346.08 g/mol
LogP1.96
Rot. Bonds2

About [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate

[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate (PubChem CID 54405377) has the molecular formula C11H5Cl2N3O6 and a molecular weight of 346.08 g/mol. Its IUPAC name is [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate.

Molecular Properties

Compound Name[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate
PubChem CID54405377
Molecular FormulaC11H5Cl2N3O6
Molecular Weight346.08 g/mol
Exact Mass344.96
IUPAC Name[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate
SMILESCC(=O)ON=C1C(=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H5Cl2N3O6/c1-3(17)22-15-8-10(18)6-5(14-11(8)19)2-4(12)7(13)9(6)16(20)21/h2H,1H3,(H,14,19)
InChIKeyVQHXPPSSUDHRCT-UHFFFAOYSA-N
XLogP1.96
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.08
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate?
The IUPAC name of [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate (CID 54405377) is [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate.
What is the SMILES notation for [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate?
The canonical SMILES for [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate is CC(=O)ON=C1C(=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2C1=O.
What is the InChIKey of [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate?
The InChIKey is VQHXPPSSUDHRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O6/c1-3(17)22-15-8-10(18)6-5(14-11(8)19)2-4(12)7(13)9(6)16(20)21/h2H,1H3,(H,14,19).
What are the key properties of [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate?
[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate has a molecular weight of 346.08 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate is sourced from PubChem (CID 54405377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).