[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid

C11H19N3O8 — CID 173374085

IUPAC[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid
SMILESCC(C)(CO[N+](=O)[O-])C(=O)NCCN.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H15N3O4.C4H4O4/c1-7(2,5-14-10(12)13)6(11)9-4-3-8;5-3(6)1-2-4(7)8/h3-5,8H2,1-2H3,(H,9,11);1-2H,(H,5,6)(H,7,8)
InChIKeyYFJKYGSZGZPHTN-UHFFFAOYSA-N
MW321.29 g/mol
LogP-0.99
Rot. Bonds8

About [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid

[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid (PubChem CID 173374085) has the molecular formula C11H19N3O8 and a molecular weight of 321.29 g/mol. Its IUPAC name is [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid.

Molecular Properties

Compound Name[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid
PubChem CID173374085
Molecular FormulaC11H19N3O8
Molecular Weight321.29 g/mol
Exact Mass321.12
IUPAC Name[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid
SMILESCC(C)(CO[N+](=O)[O-])C(=O)NCCN.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H15N3O4.C4H4O4/c1-7(2,5-14-10(12)13)6(11)9-4-3-8;5-3(6)1-2-4(7)8/h3-5,8H2,1-2H3,(H,9,11);1-2H,(H,5,6)(H,7,8)
InChIKeyYFJKYGSZGZPHTN-UHFFFAOYSA-N
XLogP-0.99
TPSA182.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid?
The IUPAC name of [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid (CID 173374085) is [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid.
What is the SMILES notation for [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid?
The canonical SMILES for [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid is CC(C)(CO[N+](=O)[O-])C(=O)NCCN.O=C(O)C=CC(=O)O.
What is the InChIKey of [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid?
The InChIKey is YFJKYGSZGZPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O4.C4H4O4/c1-7(2,5-14-10(12)13)6(11)9-4-3-8;5-3(6)1-2-4(7)8/h3-5,8H2,1-2H3,(H,9,11);1-2H,(H,5,6)(H,7,8).
What are the key properties of [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid?
[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid has a molecular weight of 321.29 g/mol, XLogP of -0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid is sourced from PubChem (CID 173374085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).