(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid

C9H8N2O2 — CID 118457112

IUPAC(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
SMILES[H]/N=C/C(C(=O)O)=C1/C=CC=C/C1=N\[H]
InChIInChI=1S/C9H8N2O2/c10-5-7(9(12)13)6-3-1-2-4-8(6)11/h1-5,10-11H,(H,12,13)/b7-6+,10-5+,11-8+
InChIKeyMJOTZVCECCFQGI-IUFCCXGJSA-N
MW176.18 g/mol
LogP1.16
Rot. Bonds2

About (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid

(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid (PubChem CID 118457112) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid.

Molecular Properties

Compound Name(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
PubChem CID118457112
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
SMILES[H]/N=C/C(C(=O)O)=C1/C=CC=C/C1=N\[H]
InChIInChI=1S/C9H8N2O2/c10-5-7(9(12)13)6-3-1-2-4-8(6)11/h1-5,10-11H,(H,12,13)/b7-6+,10-5+,11-8+
InChIKeyMJOTZVCECCFQGI-IUFCCXGJSA-N
XLogP1.16
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid?
The IUPAC name of (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid (CID 118457112) is (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid.
What is the SMILES notation for (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid?
The canonical SMILES for (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid is [H]/N=C/C(C(=O)O)=C1/C=CC=C/C1=N\[H].
What is the InChIKey of (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid?
The InChIKey is MJOTZVCECCFQGI-IUFCCXGJSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-5-7(9(12)13)6-3-1-2-4-8(6)11/h1-5,10-11H,(H,12,13)/b7-6+,10-5+,11-8+.
What are the key properties of (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid?
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid has a molecular weight of 176.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid is sourced from PubChem (CID 118457112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).