benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane

C19H34N2O6 — CID 160590490

IUPACbenzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane
SMILESCC.CC.CC.CNC(=O)C(C(=O)O)(C(=O)O)C(=O)NC.c1ccccc1
InChIInChI=1S/C7H10N2O6.C6H6.3C2H6/c1-8-3(10)7(5(12)13,6(14)15)4(11)9-2;1-2-4-6-5-3-1;3*1-2/h1-2H3,(H,8,10)(H,9,11)(H,12,13)(H,14,15);1-6H;3*1-2H3
InChIKeyRCYFXNBVVIUBSJ-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.40
Rot. Bonds4

About benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane

benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane (PubChem CID 160590490) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane.

Molecular Properties

Compound Namebenzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane
PubChem CID160590490
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Namebenzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane
SMILESCC.CC.CC.CNC(=O)C(C(=O)O)(C(=O)O)C(=O)NC.c1ccccc1
InChIInChI=1S/C7H10N2O6.C6H6.3C2H6/c1-8-3(10)7(5(12)13,6(14)15)4(11)9-2;1-2-4-6-5-3-1;3*1-2/h1-2H3,(H,8,10)(H,9,11)(H,12,13)(H,14,15);1-6H;3*1-2H3
InChIKeyRCYFXNBVVIUBSJ-UHFFFAOYSA-N
XLogP2.40
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane?
The IUPAC name of benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane (CID 160590490) is benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane.
What is the SMILES notation for benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane?
The canonical SMILES for benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane is CC.CC.CC.CNC(=O)C(C(=O)O)(C(=O)O)C(=O)NC.c1ccccc1.
What is the InChIKey of benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane?
The InChIKey is RCYFXNBVVIUBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O6.C6H6.3C2H6/c1-8-3(10)7(5(12)13,6(14)15)4(11)9-2;1-2-4-6-5-3-1;3*1-2/h1-2H3,(H,8,10)(H,9,11)(H,12,13)(H,14,15);1-6H;3*1-2H3.
What are the key properties of benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane?
benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane has a molecular weight of 386.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-bis(methylcarbamoyl)propanedioic acid;ethane is sourced from PubChem (CID 160590490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).