[(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate

C12H12N2O6 — CID 163300325

IUPAC[(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate
SMILESCc1cc(C(=O)N(C)CO[N+](=O)[O-])c(C=O)cc1C=O
InChIInChI=1S/C12H12N2O6/c1-8-3-11(10(6-16)4-9(8)5-15)12(17)13(2)7-20-14(18)19/h3-6H,7H2,1-2H3
InChIKeyRKEABTXIXIKVAR-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.86
Rot. Bonds6

About [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate

[(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate (PubChem CID 163300325) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate.

Molecular Properties

Compound Name[(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate
PubChem CID163300325
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name[(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate
SMILESCc1cc(C(=O)N(C)CO[N+](=O)[O-])c(C=O)cc1C=O
InChIInChI=1S/C12H12N2O6/c1-8-3-11(10(6-16)4-9(8)5-15)12(17)13(2)7-20-14(18)19/h3-6H,7H2,1-2H3
InChIKeyRKEABTXIXIKVAR-UHFFFAOYSA-N
XLogP0.86
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate?
The IUPAC name of [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate (CID 163300325) is [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate.
What is the SMILES notation for [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate?
The canonical SMILES for [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate is Cc1cc(C(=O)N(C)CO[N+](=O)[O-])c(C=O)cc1C=O.
What is the InChIKey of [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate?
The InChIKey is RKEABTXIXIKVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-8-3-11(10(6-16)4-9(8)5-15)12(17)13(2)7-20-14(18)19/h3-6H,7H2,1-2H3.
What are the key properties of [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate?
[(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate has a molecular weight of 280.24 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-diformyl-5-methylbenzoyl)-methylamino]methyl nitrate is sourced from PubChem (CID 163300325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).