[(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium

C8H11N2O4+ — CID 142996211

IUPAC[(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium
SMILESCOC(=O)/C=C/C(N)=C/C(=[NH2+])C(=O)O
InChIInChI=1S/C8H10N2O4/c1-14-7(11)3-2-5(9)4-6(10)8(12)13/h2-4,10H,9H2,1H3,(H,12,13)/p+1/b3-2+,5-4-,10-6?
InChIKeyBNBMMFUGGYVZPJ-DKKNVNDHSA-O
MW199.19 g/mol
LogP-2.16
Rot. Bonds4

About [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium

[(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium (PubChem CID 142996211) has the molecular formula C8H11N2O4+ and a molecular weight of 199.19 g/mol. Its IUPAC name is [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium.

Molecular Properties

Compound Name[(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium
PubChem CID142996211
Molecular FormulaC8H11N2O4+
Molecular Weight199.19 g/mol
Exact Mass199.07
IUPAC Name[(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium
SMILESCOC(=O)/C=C/C(N)=C/C(=[NH2+])C(=O)O
InChIInChI=1S/C8H10N2O4/c1-14-7(11)3-2-5(9)4-6(10)8(12)13/h2-4,10H,9H2,1H3,(H,12,13)/p+1/b3-2+,5-4-,10-6?
InChIKeyBNBMMFUGGYVZPJ-DKKNVNDHSA-O
XLogP-2.16
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium?
The IUPAC name of [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium (CID 142996211) is [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium.
What is the SMILES notation for [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium?
The canonical SMILES for [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium is COC(=O)/C=C/C(N)=C/C(=[NH2+])C(=O)O.
What is the InChIKey of [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium?
The InChIKey is BNBMMFUGGYVZPJ-DKKNVNDHSA-O. The full InChI is InChI=1S/C8H10N2O4/c1-14-7(11)3-2-5(9)4-6(10)8(12)13/h2-4,10H,9H2,1H3,(H,12,13)/p+1/b3-2+,5-4-,10-6?.
What are the key properties of [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium?
[(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium has a molecular weight of 199.19 g/mol, XLogP of -2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-3-amino-1-carboxy-6-methoxy-6-oxohexa-2,4-dienylidene]azanium is sourced from PubChem (CID 142996211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).