4-(2-carboxyethyl)-4-nitroheptanedioic acid

C10H15NO8 — CID 2801600

IUPAC4-(2-carboxyethyl)-4-nitroheptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyJCMYUFMDOYGRKD-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.60
Rot. Bonds10

About 4-(2-carboxyethyl)-4-nitroheptanedioic acid

4-(2-carboxyethyl)-4-nitroheptanedioic acid (PubChem CID 2801600) has the molecular formula C10H15NO8 and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-nitroheptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-nitroheptanedioic acid
PubChem CID2801600
Molecular FormulaC10H15NO8
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name4-(2-carboxyethyl)-4-nitroheptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyJCMYUFMDOYGRKD-UHFFFAOYSA-N
XLogP0.60
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-(2-carboxyethyl)-4-nitroheptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-nitroheptanedioic acid (CID 2801600) is 4-(2-carboxyethyl)-4-nitroheptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-nitroheptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-nitroheptanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-(2-carboxyethyl)-4-nitroheptanedioic acid?
The InChIKey is JCMYUFMDOYGRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-(2-carboxyethyl)-4-nitroheptanedioic acid?
4-(2-carboxyethyl)-4-nitroheptanedioic acid has a molecular weight of 277.23 g/mol, XLogP of 0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-nitroheptanedioic acid is sourced from PubChem (CID 2801600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).