[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium

C13H17N2O3+ — CID 171732557

IUPAC[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium
SMILESCOC(=O)C1=C/C(=N\[C@@H]2COC[C@@H]2C)C(=[NH2+])C=C1
InChIInChI=1S/C13H16N2O3/c1-8-6-18-7-12(8)15-11-5-9(13(16)17-2)3-4-10(11)14/h3-5,8,12,14H,6-7H2,1-2H3/p+1/b14-10?,15-11+/t8-,12+/m0/s1
InChIKeyDNBDBUFLXVPCMQ-NHBLCPPSSA-O
MW249.29 g/mol
LogP-0.67
Rot. Bonds2

About [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium

[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium (PubChem CID 171732557) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium
PubChem CID171732557
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium
SMILESCOC(=O)C1=C/C(=N\[C@@H]2COC[C@@H]2C)C(=[NH2+])C=C1
InChIInChI=1S/C13H16N2O3/c1-8-6-18-7-12(8)15-11-5-9(13(16)17-2)3-4-10(11)14/h3-5,8,12,14H,6-7H2,1-2H3/p+1/b14-10?,15-11+/t8-,12+/m0/s1
InChIKeyDNBDBUFLXVPCMQ-NHBLCPPSSA-O
XLogP-0.67
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
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methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
CID 5375316
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
CID 89335512
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl 2H-pyran-4-carboxylate;hydrochloride
CID 172806562
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate
CID 121232941
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl 3-methylbutanoate;oxolane-3,4-diol
CID 157040371
methyl 5-methyl-2-(oxetan-3-yl)-1,3-oxazole-4-carboxylate
CID 130058460

Frequently Asked Questions

What is the IUPAC name of [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium?
The IUPAC name of [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium (CID 171732557) is [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium.
What is the SMILES notation for [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium?
The canonical SMILES for [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium is COC(=O)C1=C/C(=N\[C@@H]2COC[C@@H]2C)C(=[NH2+])C=C1.
What is the InChIKey of [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium?
The InChIKey is DNBDBUFLXVPCMQ-NHBLCPPSSA-O. The full InChI is InChI=1S/C13H16N2O3/c1-8-6-18-7-12(8)15-11-5-9(13(16)17-2)3-4-10(11)14/h3-5,8,12,14H,6-7H2,1-2H3/p+1/b14-10?,15-11+/t8-,12+/m0/s1.
What are the key properties of [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium?
[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium has a molecular weight of 249.29 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium is sourced from PubChem (CID 171732557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).