[2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid

C12H12N4O6 — CID 23621222

IUPAC[2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid
SMILESO=C(O)NC1=C(N2CC2)C(=O)C(NC(=O)O)=C(N2CC2)C1=O
InChIInChI=1S/C12H12N4O6/c17-9-6(14-12(21)22)8(16-3-4-16)10(18)5(13-11(19)20)7(9)15-1-2-15/h13-14H,1-4H2,(H,19,20)(H,21,22)
InChIKeyYDLPEDOHNBMMHO-UHFFFAOYSA-N
MW308.25 g/mol
LogP-1.27
Rot. Bonds4

About [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid

[2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid (PubChem CID 23621222) has the molecular formula C12H12N4O6 and a molecular weight of 308.25 g/mol. Its IUPAC name is [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid.

Molecular Properties

Compound Name[2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid
PubChem CID23621222
Molecular FormulaC12H12N4O6
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name[2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid
SMILESO=C(O)NC1=C(N2CC2)C(=O)C(NC(=O)O)=C(N2CC2)C1=O
InChIInChI=1S/C12H12N4O6/c17-9-6(14-12(21)22)8(16-3-4-16)10(18)5(13-11(19)20)7(9)15-1-2-15/h13-14H,1-4H2,(H,19,20)(H,21,22)
InChIKeyYDLPEDOHNBMMHO-UHFFFAOYSA-N
XLogP-1.27
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid?
The IUPAC name of [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid (CID 23621222) is [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid.
What is the SMILES notation for [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid?
The canonical SMILES for [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid is O=C(O)NC1=C(N2CC2)C(=O)C(NC(=O)O)=C(N2CC2)C1=O.
What is the InChIKey of [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid?
The InChIKey is YDLPEDOHNBMMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6/c17-9-6(14-12(21)22)8(16-3-4-16)10(18)5(13-11(19)20)7(9)15-1-2-15/h13-14H,1-4H2,(H,19,20)(H,21,22).
What are the key properties of [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid?
[2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid has a molecular weight of 308.25 g/mol, XLogP of -1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(aziridin-1-yl)-4-(carboxyamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamic acid is sourced from PubChem (CID 23621222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).