dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate

C16H15N3O6 — CID 136734092

IUPACdimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate
SMILESCOC(=O)C[C@@H](C#N)C(C=C(C#N)C(=O)OC)=CC(=C=N)C(=O)OC
InChIInChI=1S/C16H15N3O6/c1-23-14(20)6-11(7-17)10(4-12(8-18)15(21)24-2)5-13(9-19)16(22)25-3/h4-5,11,18H,6H2,1-3H3/t11-/m0/s1
InChIKeyUOUZZJIAWFHYEJ-NSHDSACASA-N
MW345.31 g/mol
LogP0.59
Rot. Bonds7

About dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate

dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate (PubChem CID 136734092) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate
PubChem CID136734092
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Namedimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate
SMILESCOC(=O)C[C@@H](C#N)C(C=C(C#N)C(=O)OC)=CC(=C=N)C(=O)OC
InChIInChI=1S/C16H15N3O6/c1-23-14(20)6-11(7-17)10(4-12(8-18)15(21)24-2)5-13(9-19)16(22)25-3/h4-5,11,18H,6H2,1-3H3/t11-/m0/s1
InChIKeyUOUZZJIAWFHYEJ-NSHDSACASA-N
XLogP0.59
TPSA150.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate 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

methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
dimethyl 3-cyanopentanedioate
CID 14911868
methyl (Z)-3-amino-2-cyanoprop-2-enoate
CID 102484280
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl 4-cyano-3-methylbutanoate
CID 83479099
dimethyl 2,8-dicyanonona-2,4,6-trienedioate
CID 71399502
methyl 2-cyano-3-[ethenyl(dimethyl)silyl]prop-2-enoate
CID 175468999
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
ethyl 3-cyano-4-oxopentanoate
CID 166446729

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate?
The IUPAC name of dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate (CID 136734092) is dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate.
What is the SMILES notation for dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate?
The canonical SMILES for dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate is COC(=O)C[C@@H](C#N)C(C=C(C#N)C(=O)OC)=CC(=C=N)C(=O)OC.
What is the InChIKey of dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate?
The InChIKey is UOUZZJIAWFHYEJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O6/c1-23-14(20)6-11(7-17)10(4-12(8-18)15(21)24-2)5-13(9-19)16(22)25-3/h4-5,11,18H,6H2,1-3H3/t11-/m0/s1.
What are the key properties of dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate?
dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate has a molecular weight of 345.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyano-4-[(1R)-1-cyano-3-methoxy-3-oxopropyl]-6-(iminomethylidene)hepta-2,4-dienedioate is sourced from PubChem (CID 136734092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).