methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate

C19H18N2O10 — CID 57303879

IUPACmethyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)c2cc([N+](=O)[O-])cc(C(OC)(OC)OC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O10/c1-28-18(23)13-5-11(7-15(9-13)20(24)25)17(22)12-6-14(10-16(8-12)21(26)27)19(29-2,30-3)31-4/h5-10H,1-4H3
InChIKeyIGQUKOYWWFWLIO-UHFFFAOYSA-N
MW434.36 g/mol
LogP2.57
Rot. Bonds9

About methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate

methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate (PubChem CID 57303879) has the molecular formula C19H18N2O10 and a molecular weight of 434.36 g/mol. Its IUPAC name is methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
PubChem CID57303879
Molecular FormulaC19H18N2O10
Molecular Weight434.36 g/mol
Exact Mass434.10
IUPAC Namemethyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)c2cc([N+](=O)[O-])cc(C(OC)(OC)OC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O10/c1-28-18(23)13-5-11(7-15(9-13)20(24)25)17(22)12-6-14(10-16(8-12)21(26)27)19(29-2,30-3)31-4/h5-10H,1-4H3
InChIKeyIGQUKOYWWFWLIO-UHFFFAOYSA-N
XLogP2.57
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
CID 66628033
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
CID 57465046
CID 57465046
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
CID 44717221
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate (CID 57303879) is methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate is COC(=O)c1cc(C(=O)c2cc([N+](=O)[O-])cc(C(OC)(OC)OC)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate?
The InChIKey is IGQUKOYWWFWLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O10/c1-28-18(23)13-5-11(7-15(9-13)20(24)25)17(22)12-6-14(10-16(8-12)21(26)27)19(29-2,30-3)31-4/h5-10H,1-4H3.
What are the key properties of methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate?
methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate has a molecular weight of 434.36 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate is sourced from PubChem (CID 57303879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).