1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine

C13H20N2O5 — CID 160723314

IUPAC1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine
SMILESC(NOCC1CO1)C1CO1.NC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C7H9NO2.C6H11NO3/c8-7(6(9)10)4-2-1-3-5-7;1(5-2-8-5)7-10-4-6-3-9-6/h1-4H,5,8H2,(H,9,10);5-7H,1-4H2
InChIKeyRTJOBCMLYOHODS-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.41
Rot. Bonds6

About 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine

1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine (PubChem CID 160723314) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine.

Molecular Properties

Compound Name1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine
PubChem CID160723314
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine
SMILESC(NOCC1CO1)C1CO1.NC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C7H9NO2.C6H11NO3/c8-7(6(9)10)4-2-1-3-5-7;1(5-2-8-5)7-10-4-6-3-9-6/h1-4H,5,8H2,(H,9,10);5-7H,1-4H2
InChIKeyRTJOBCMLYOHODS-UHFFFAOYSA-N
XLogP-0.41
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(oxiran-2-ylmethoxycarbonyl)cyclopenta-2,4-diene-1-carboxylic acid
CID 158404515
1-(oxiran-2-ylmethyl)cyclohexa-2,4-dien-1-ol
CID 118902201
methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate
CID 13017303
1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione
CID 70454612
6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide
CID 87956536
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 87668988
2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate
CID 122573053
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine?
The IUPAC name of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine (CID 160723314) is 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine.
What is the SMILES notation for 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine?
The canonical SMILES for 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine is C(NOCC1CO1)C1CO1.NC1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine?
The InChIKey is RTJOBCMLYOHODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C6H11NO3/c8-7(6(9)10)4-2-1-3-5-7;1(5-2-8-5)7-10-4-6-3-9-6/h1-4H,5,8H2,(H,9,10);5-7H,1-4H2.
What are the key properties of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine?
1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine has a molecular weight of 284.31 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclohexa-2,4-diene-1-carboxylic acid;1-(oxiran-2-yl)-N-(oxiran-2-ylmethoxy)methanamine is sourced from PubChem (CID 160723314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).