dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate

C9H14N2O7 — CID 10989073

IUPACdimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
SMILESCOC(=O)CC/C(CC(C(=O)OC)[N+](=O)[O-])=N\O
InChIInChI=1S/C9H14N2O7/c1-17-8(12)4-3-6(10-14)5-7(11(15)16)9(13)18-2/h7,14H,3-5H2,1-2H3/b10-6+
InChIKeyZXXGUMLLRITBBP-UXBLZVDNSA-N
MW262.22 g/mol
LogP-0.02
Rot. Bonds7

About dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate

dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate (PubChem CID 10989073) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate.

Molecular Properties

Compound Namedimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
PubChem CID10989073
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Namedimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
SMILESCOC(=O)CC/C(CC(C(=O)OC)[N+](=O)[O-])=N\O
InChIInChI=1S/C9H14N2O7/c1-17-8(12)4-3-6(10-14)5-7(11(15)16)9(13)18-2/h7,14H,3-5H2,1-2H3/b10-6+
InChIKeyZXXGUMLLRITBBP-UXBLZVDNSA-N
XLogP-0.02
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate 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

dimethyl 2-nitrohexadecanedioate
CID 146193029
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
methyl (4E)-4-hydroxyimino-5-[4-[(2E)-2-hydroxyimino-5-methoxy-5-oxopentyl]piperazin-1-yl]pentanoate
CID 23635958
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
methyl (2S)-2-nitropent-4-enoate
CID 88878128
methyl 6-bromo-2-nitro-5-oxohexanoate
CID 83488869
dimethyl 4-methoxyiminoheptanedioate
CID 587685
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
methyl 4-nitroheptanoate
CID 11957850
4-methoxy-4-oxobutanoate
CID 6930703
dimethyl 2-phosphanylbutanedioate
CID 57266092

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate?
The IUPAC name of dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate (CID 10989073) is dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate.
What is the SMILES notation for dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate?
The canonical SMILES for dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate is COC(=O)CC/C(CC(C(=O)OC)[N+](=O)[O-])=N\O.
What is the InChIKey of dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate?
The InChIKey is ZXXGUMLLRITBBP-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H14N2O7/c1-17-8(12)4-3-6(10-14)5-7(11(15)16)9(13)18-2/h7,14H,3-5H2,1-2H3/b10-6+.
What are the key properties of dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate?
dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate has a molecular weight of 262.22 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate is sourced from PubChem (CID 10989073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).