[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate

C17H16N2O5 — CID 6152524

IUPAC[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-10(2)14-9-15(11(3)7-16(14)20)18-24-17(21)12-5-4-6-13(8-12)19(22)23/h4-10H,1-3H3/b18-15-
InChIKeyMTQALLSXLREZEC-SDXDJHTJSA-N
MW328.32 g/mol
LogP3.22
Rot. Bonds4

About [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate

[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (PubChem CID 6152524) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
PubChem CID6152524
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-10(2)14-9-15(11(3)7-16(14)20)18-24-17(21)12-5-4-6-13(8-12)19(22)23/h4-10H,1-3H3/b18-15-
InChIKeyMTQALLSXLREZEC-SDXDJHTJSA-N
XLogP3.22
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The IUPAC name of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (CID 6152524) is [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.
What is the SMILES notation for [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The canonical SMILES for [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The InChIKey is MTQALLSXLREZEC-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10(2)14-9-15(11(3)7-16(14)20)18-24-17(21)12-5-4-6-13(8-12)19(22)23/h4-10H,1-3H3/b18-15-.
What are the key properties of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is sourced from PubChem (CID 6152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).