dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate

C12H19NO6 — CID 141393041

IUPACdimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate
SMILESCOC(=O)/C=C(/CCC[C@@H](C)C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H19NO6/c1-9(8-13(16)17)5-4-6-10(12(15)19-3)7-11(14)18-2/h7,9H,4-6,8H2,1-3H3/b10-7-/t9-/m1/s1
InChIKeyCJQRLQJDKUDFMG-SBMLRHLQSA-N
MW273.28 g/mol
LogP1.34
Rot. Bonds8

About dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate

dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate (PubChem CID 141393041) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate
PubChem CID141393041
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namedimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate
SMILESCOC(=O)/C=C(/CCC[C@@H](C)C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H19NO6/c1-9(8-13(16)17)5-4-6-10(12(15)19-3)7-11(14)18-2/h7,9H,4-6,8H2,1-3H3/b10-7-/t9-/m1/s1
InChIKeyCJQRLQJDKUDFMG-SBMLRHLQSA-N
XLogP1.34
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate 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 4-nitrocyclohexene-1-carboxylate
CID 121272628
methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 10729416
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
Methyl 3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 85248057
dimethyl (E)-4-(cyclohexen-1-yl)-4-nitrohept-2-enedioate
CID 101856941
ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate
CID 102322914

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate (CID 141393041) is dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate is COC(=O)/C=C(/CCC[C@@H](C)C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate?
The InChIKey is CJQRLQJDKUDFMG-SBMLRHLQSA-N. The full InChI is InChI=1S/C12H19NO6/c1-9(8-13(16)17)5-4-6-10(12(15)19-3)7-11(14)18-2/h7,9H,4-6,8H2,1-3H3/b10-7-/t9-/m1/s1.
What are the key properties of dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate?
dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate has a molecular weight of 273.28 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate is sourced from PubChem (CID 141393041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).