(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate

C14H14N2O2 — CID 144911407

IUPAC(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)C1=CCC(O)C=C1
InChIInChI=1S/C14H14N2O2/c15-13(10-4-2-1-3-5-10)18-14(16)11-6-8-12(17)9-7-11/h1-8,12,15-17H,9H2/b15-13+,16-14-
InChIKeyMDPSJZLTQIRYRR-ZNOBWPMYSA-N
MW242.28 g/mol
LogP2.25
Rot. Bonds2

About (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate

(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate (PubChem CID 144911407) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate.

Molecular Properties

Compound Name(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate
PubChem CID144911407
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)C1=CCC(O)C=C1
InChIInChI=1S/C14H14N2O2/c15-13(10-4-2-1-3-5-10)18-14(16)11-6-8-12(17)9-7-11/h1-8,12,15-17H,9H2/b15-13+,16-14-
InChIKeyMDPSJZLTQIRYRR-ZNOBWPMYSA-N
XLogP2.25
TPSA77.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(benzenecarboximidoyl) oxalate
CID 174616072
ethanimidoyl benzenecarboximidate
CID 130459009
phenylcarbamoyl benzenecarboximidate
CID 142010555
2-phenylpropanimidoyl 3-methoxybenzenecarboximidate
CID 142004050
[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate
CID 143524552
(cyclopentylideneamino) benzenecarboximidate
CID 6397591
[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
CID 89044109
2,2,2-trifluoroethyl benzenecarboximidate
CID 102041341
4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
CID 138493132
4-propan-2-ylcyclohexa-2,4-dien-1-ol
CID 139242852
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate
CID 174021078
2-methoxyethyl benzenecarboximidate
CID 134844394

Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate?
The IUPAC name of (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate (CID 144911407) is (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate.
What is the SMILES notation for (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate?
The canonical SMILES for (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)C1=CCC(O)C=C1.
What is the InChIKey of (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate?
The InChIKey is MDPSJZLTQIRYRR-ZNOBWPMYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-13(10-4-2-1-3-5-10)18-14(16)11-6-8-12(17)9-7-11/h1-8,12,15-17H,9H2/b15-13+,16-14-.
What are the key properties of (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate?
(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate has a molecular weight of 242.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate is sourced from PubChem (CID 144911407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).