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

C17H15N3O7 — CID 5245209

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-9(2)13-8-14(10(3)6-16(13)21)18-27-17(22)12-5-4-11(19(23)24)7-15(12)20(25)26/h4-9H,1-3H3
InChIKeyOBEVQVBZPARNMA-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.13
Rot. Bonds5

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

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate (PubChem CID 5245209) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
PubChem CID5245209
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-9(2)13-8-14(10(3)6-16(13)21)18-27-17(22)12-5-4-11(19(23)24)7-15(12)20(25)26/h4-9H,1-3H3
InChIKeyOBEVQVBZPARNMA-UHFFFAOYSA-N
XLogP3.13
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate (CID 5245209) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate is CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
The InChIKey is OBEVQVBZPARNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-9(2)13-8-14(10(3)6-16(13)21)18-27-17(22)12-5-4-11(19(23)24)7-15(12)20(25)26/h4-9H,1-3H3.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate has a molecular weight of 373.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate is sourced from PubChem (CID 5245209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).