N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate

C18H24N4O8 — CID 163300334

IUPACN,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate
SMILESCCN(C)C(=O)c1cc(C(=O)N(C)CO[N+](=O)[O-])c(C=O)cc1C=O.CN(C)C=O
InChIInChI=1S/C15H17N3O7.C3H7NO/c1-4-16(2)14(21)12-6-13(11(8-20)5-10(12)7-19)15(22)17(3)9-25-18(23)24;1-4(2)3-5/h5-8H,4,9H2,1-3H3;3H,1-2H3
InChIKeyJHDWPVRDOLRNNP-UHFFFAOYSA-N
MW424.41 g/mol
LogP0.35
Rot. Bonds9

About N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate

N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate (PubChem CID 163300334) has the molecular formula C18H24N4O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate.

Molecular Properties

Compound NameN,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate
PubChem CID163300334
Molecular FormulaC18H24N4O8
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC NameN,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate
SMILESCCN(C)C(=O)c1cc(C(=O)N(C)CO[N+](=O)[O-])c(C=O)cc1C=O.CN(C)C=O
InChIInChI=1S/C15H17N3O7.C3H7NO/c1-4-16(2)14(21)12-6-13(11(8-20)5-10(12)7-19)15(22)17(3)9-25-18(23)24;1-4(2)3-5/h5-8H,4,9H2,1-3H3;3H,1-2H3
InChIKeyJHDWPVRDOLRNNP-UHFFFAOYSA-N
XLogP0.35
TPSA147.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate?
The IUPAC name of N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate (CID 163300334) is N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate.
What is the SMILES notation for N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate?
The canonical SMILES for N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate is CCN(C)C(=O)c1cc(C(=O)N(C)CO[N+](=O)[O-])c(C=O)cc1C=O.CN(C)C=O.
What is the InChIKey of N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate?
The InChIKey is JHDWPVRDOLRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7.C3H7NO/c1-4-16(2)14(21)12-6-13(11(8-20)5-10(12)7-19)15(22)17(3)9-25-18(23)24;1-4(2)3-5/h5-8H,4,9H2,1-3H3;3H,1-2H3.
What are the key properties of N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate?
N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate has a molecular weight of 424.41 g/mol, XLogP of 0.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate is sourced from PubChem (CID 163300334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).