(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate

C16H12N2O7 — CID 10472648

IUPAC(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3
InChIKeyYEKPNMQQSPHKBP-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.12
Rot. Bonds4

About (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate

(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate (PubChem CID 10472648) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
PubChem CID10472648
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3
InChIKeyYEKPNMQQSPHKBP-UHFFFAOYSA-N
XLogP3.12
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
N'-hydroxy-2-methyl-6-nitrobenzenecarboximidamide
CID 124679312
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353103
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
CID 61055081

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
The IUPAC name of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate (CID 10472648) is (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate.
What is the SMILES notation for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
The canonical SMILES for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
The InChIKey is YEKPNMQQSPHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3.
What are the key properties of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate has a molecular weight of 344.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 10472648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).