methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H15NO4 — CID 73437182

IUPACmethyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCON=Cc1cccc2c1OCCC(C(=O)OC)=C2
InChIInChI=1S/C14H15NO4/c1-17-14(16)11-6-7-19-13-10(8-11)4-3-5-12(13)9-15-18-2/h3-5,8-9H,6-7H2,1-2H3
InChIKeyWZVXFRUCRXVFGI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.01
Rot. Bonds3

About methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate

methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 73437182) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID73437182
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCON=Cc1cccc2c1OCCC(C(=O)OC)=C2
InChIInChI=1S/C14H15NO4/c1-17-14(16)11-6-7-19-13-10(8-11)4-3-5-12(13)9-15-18-2/h3-5,8-9H,6-7H2,1-2H3
InChIKeyWZVXFRUCRXVFGI-UHFFFAOYSA-N
XLogP2.01
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
CID 57143223
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 22990005
methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 58775946
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
2-methoxy-6-(methoxyiminomethyl)phenol
CID 530390
methyl 4-oxo-2,3-dihydrochromene-8-carboxylate
CID 122362508
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydronaphthalene-2-carboxylate
CID 154684196

Frequently Asked Questions

What is the IUPAC name of methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 73437182) is methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate is CON=Cc1cccc2c1OCCC(C(=O)OC)=C2.
What is the InChIKey of methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is WZVXFRUCRXVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-17-14(16)11-6-7-19-13-10(8-11)4-3-5-12(13)9-15-18-2/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate?
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 73437182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).