carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid

C8H14N2O6 — CID 174561405

IUPACcarbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid
SMILESCCC=C(C)C(=O)OO.NC(=O)NC(=O)O
InChIInChI=1S/C6H10O3.C2H4N2O3/c1-3-4-5(2)6(7)9-8;3-1(5)4-2(6)7/h4,8H,3H2,1-2H3;(H,6,7)(H3,3,4,5)
InChIKeyCPIGKIGUPITLJX-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.69
Rot. Bonds2

About carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid

carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid (PubChem CID 174561405) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid.

Molecular Properties

Compound Namecarbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid
PubChem CID174561405
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Namecarbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid
SMILESCCC=C(C)C(=O)OO.NC(=O)NC(=O)O
InChIInChI=1S/C6H10O3.C2H4N2O3/c1-3-4-5(2)6(7)9-8;3-1(5)4-2(6)7/h4,8H,3H2,1-2H3;(H,6,7)(H3,3,4,5)
InChIKeyCPIGKIGUPITLJX-UHFFFAOYSA-N
XLogP0.69
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(carbamoylamino) 2-methylpent-2-enoate
CID 173054896
ethyl (E)-2-methylpent-2-enoate
CID 6436311
[(E)-pent-2-en-2-yl]urea
CID 71773699
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
2-methylpent-2-eneperoxoic acid;styrene
CID 174709413
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
chloromethyl 2-methylpent-2-enoate
CID 174869785
2-methylpent-2-enamide
CID 66895957
hydrazinecarbonyl 2-methylpent-2-enoate
CID 173089378
carbamoylcarbamic acid;carbamoylurea
CID 15920414
ethylamino 2-methylpent-2-enoate
CID 123727023
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053

Frequently Asked Questions

What is the IUPAC name of carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid?
The IUPAC name of carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid (CID 174561405) is carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid.
What is the SMILES notation for carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid?
The canonical SMILES for carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid is CCC=C(C)C(=O)OO.NC(=O)NC(=O)O.
What is the InChIKey of carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid?
The InChIKey is CPIGKIGUPITLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C2H4N2O3/c1-3-4-5(2)6(7)9-8;3-1(5)4-2(6)7/h4,8H,3H2,1-2H3;(H,6,7)(H3,3,4,5).
What are the key properties of carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid?
carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid is sourced from PubChem (CID 174561405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).