[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium

C9H15N2O3+ — CID 163688740

IUPAC[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium
SMILESC[NH2+]C1(C(N)C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C9H14N2O3/c1-11-9(7(10)8(13)14)4-2-6(12)3-5-9/h2-4,7,11-12H,5,10H2,1H3,(H,13,14)/p+1
InChIKeyJRDJYGQLNCJYII-UHFFFAOYSA-O
MW199.23 g/mol
LogP-1.27
Rot. Bonds3

About [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium

[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium (PubChem CID 163688740) has the molecular formula C9H15N2O3+ and a molecular weight of 199.23 g/mol. Its IUPAC name is [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium.

Molecular Properties

Compound Name[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium
PubChem CID163688740
Molecular FormulaC9H15N2O3+
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium
SMILESC[NH2+]C1(C(N)C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C9H14N2O3/c1-11-9(7(10)8(13)14)4-2-6(12)3-5-9/h2-4,7,11-12H,5,10H2,1H3,(H,13,14)/p+1
InChIKeyJRDJYGQLNCJYII-UHFFFAOYSA-O
XLogP-1.27
TPSA100.16 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium?
The IUPAC name of [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium (CID 163688740) is [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium.
What is the SMILES notation for [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium?
The canonical SMILES for [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium is C[NH2+]C1(C(N)C(=O)O)C=CC(O)=CC1.
What is the InChIKey of [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium?
The InChIKey is JRDJYGQLNCJYII-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O3/c1-11-9(7(10)8(13)14)4-2-6(12)3-5-9/h2-4,7,11-12H,5,10H2,1H3,(H,13,14)/p+1.
What are the key properties of [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium?
[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium has a molecular weight of 199.23 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium is sourced from PubChem (CID 163688740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).