methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate

C15H17NO3 — CID 11821314

IUPACmethyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O/N=C1\CCCCc2ccccc21
InChIInChI=1S/C15H17NO3/c1-18-15(17)10-11-19-16-14-9-5-3-7-12-6-2-4-8-13(12)14/h2,4,6,8,10-11H,3,5,7,9H2,1H3/b11-10+,16-14+
InChIKeyXJIIQBXYMBEZFS-OIPGSKEASA-N
MW259.31 g/mol
LogP2.82
Rot. Bonds3

About methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate

methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate (PubChem CID 11821314) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
PubChem CID11821314
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O/N=C1\CCCCc2ccccc21
InChIInChI=1S/C15H17NO3/c1-18-15(17)10-11-19-16-14-9-5-3-7-12-6-2-4-8-13(12)14/h2,4,6,8,10-11H,3,5,7,9H2,1H3/b11-10+,16-14+
InChIKeyXJIIQBXYMBEZFS-OIPGSKEASA-N
XLogP2.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 79896178
methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
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N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-(2-methoxyanilino)acetamide
CID 6071350
(E)-N-phenoxy-3,4-dihydro-2H-naphthalen-1-imine
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methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate
CID 54506077
2-N,5-N-bis(3,4-dihydro-2H-naphthalen-1-ylideneamino)furan-2,5-dicarboxamide
CID 3419131
2-(4-methoxyanilino)-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide
CID 7933100
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]hexanamide
CID 6031534
(Z)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3,4-dihydro-2H-naphthalen-1-imine
CID 6156898
methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate
CID 51041194
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]octanamide
CID 6297520
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)heptanamide
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate (CID 11821314) is methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate is COC(=O)/C=C/O/N=C1\CCCCc2ccccc21.
What is the InChIKey of methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate?
The InChIKey is XJIIQBXYMBEZFS-OIPGSKEASA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-15(17)10-11-19-16-14-9-5-3-7-12-6-2-4-8-13(12)14/h2,4,6,8,10-11H,3,5,7,9H2,1H3/b11-10+,16-14+.
What are the key properties of methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate?
methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate is sourced from PubChem (CID 11821314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).