3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde

C14H12N2O3 — CID 134844120

IUPAC3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde
SMILESCC1=C/C(=N/C2(C=O)C=CC(=O)C(N)=C2)C(=O)C=C1
InChIInChI=1S/C14H12N2O3/c1-9-2-3-13(19)11(6-9)16-14(8-17)5-4-12(18)10(15)7-14/h2-8H,15H2,1H3/b16-11-
InChIKeyTXOCTGJAWMCTJP-WJDWOHSUSA-N
MW256.26 g/mol
LogP0.43
Rot. Bonds2

About 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde

3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 134844120) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde
PubChem CID134844120
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde
SMILESCC1=C/C(=N/C2(C=O)C=CC(=O)C(N)=C2)C(=O)C=C1
InChIInChI=1S/C14H12N2O3/c1-9-2-3-13(19)11(6-9)16-14(8-17)5-4-12(18)10(15)7-14/h2-8H,15H2,1H3/b16-11-
InChIKeyTXOCTGJAWMCTJP-WJDWOHSUSA-N
XLogP0.43
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde (CID 134844120) is 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde is CC1=C/C(=N/C2(C=O)C=CC(=O)C(N)=C2)C(=O)C=C1.
What is the InChIKey of 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is TXOCTGJAWMCTJP-WJDWOHSUSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9-2-3-13(19)11(6-9)16-14(8-17)5-4-12(18)10(15)7-14/h2-8H,15H2,1H3/b16-11-.
What are the key properties of 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde?
3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 256.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-4-oxocyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 134844120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).