(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate

C18H20N2O8 — CID 22922345

IUPAC(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate
SMILESCOC1C=C(C)C(=O)CC(C)(C)C1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O8/c1-10-7-15(27-4)16(18(2,3)9-14(10)21)28-17(22)12-6-5-11(19(23)24)8-13(12)20(25)26/h5-8,15-16H,9H2,1-4H3
InChIKeyYTFZDZLBMCMUFC-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.99
Rot. Bonds5

About (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate

(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate (PubChem CID 22922345) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate.

Molecular Properties

Compound Name(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate
PubChem CID22922345
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate
SMILESCOC1C=C(C)C(=O)CC(C)(C)C1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O8/c1-10-7-15(27-4)16(18(2,3)9-14(10)21)28-17(22)12-6-5-11(19(23)24)8-13(12)20(25)26/h5-8,15-16H,9H2,1-4H3
InChIKeyYTFZDZLBMCMUFC-UHFFFAOYSA-N
XLogP2.99
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 2,4-dinitrobenzoate
CID 171789666
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
chloryl 2,4-dinitrobenzoate
CID 141207140
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 6302139
methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate
CID 101139220
methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 139669722
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 5245209
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate?
The IUPAC name of (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate (CID 22922345) is (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate.
What is the SMILES notation for (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate?
The canonical SMILES for (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate is COC1C=C(C)C(=O)CC(C)(C)C1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate?
The InChIKey is YTFZDZLBMCMUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O8/c1-10-7-15(27-4)16(18(2,3)9-14(10)21)28-17(22)12-6-5-11(19(23)24)8-13(12)20(25)26/h5-8,15-16H,9H2,1-4H3.
What are the key properties of (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate?
(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate has a molecular weight of 392.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate is sourced from PubChem (CID 22922345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).