ethyl (Z)-4-methyl-2-nitrohex-2-enoate

C9H15NO4 — CID 56945233

IUPACethyl (Z)-4-methyl-2-nitrohex-2-enoate
SMILESCCOC(=O)/C(=C/C(C)CC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-4-7(3)6-8(10(12)13)9(11)14-5-2/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyMHQSVQIEBKOQKY-VURMDHGXSA-N
MW201.22 g/mol
LogP1.76
Rot. Bonds5

About ethyl (Z)-4-methyl-2-nitrohex-2-enoate

ethyl (Z)-4-methyl-2-nitrohex-2-enoate (PubChem CID 56945233) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl (Z)-4-methyl-2-nitrohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-methyl-2-nitrohex-2-enoate
PubChem CID56945233
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl (Z)-4-methyl-2-nitrohex-2-enoate
SMILESCCOC(=O)/C(=C/C(C)CC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-4-7(3)6-8(10(12)13)9(11)14-5-2/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyMHQSVQIEBKOQKY-VURMDHGXSA-N
XLogP1.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (Z)-4-methyl-2-nitrohex-2-enoate 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 (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
Methyl 4-methyl-2-nitro-2-pentenoate
CID 85157100
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
Ethyl 2-nitro-3-methylpent-2-enoate
CID 86028929
Ethyl 2-nitro-4-methylhept-2-enoate
CID 129812172
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528
ethyl (Z)-2-nitrobut-2-enoate
CID 13410362
Ethyl 2-nitrooct-2-enoate
CID 87260601
ethyl (E)-2-nitrobut-2-enoate
CID 89410428
Ethyl 2-nitrobut-2-enoate
CID 131876257
Ethyl 2-nitropent-2-enoate
CID 159721678
ethyl (E)-2-nitropent-2-enoate
CID 166798932

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-methyl-2-nitrohex-2-enoate?
The IUPAC name of ethyl (Z)-4-methyl-2-nitrohex-2-enoate (CID 56945233) is ethyl (Z)-4-methyl-2-nitrohex-2-enoate.
What is the SMILES notation for ethyl (Z)-4-methyl-2-nitrohex-2-enoate?
The canonical SMILES for ethyl (Z)-4-methyl-2-nitrohex-2-enoate is CCOC(=O)/C(=C/C(C)CC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-4-methyl-2-nitrohex-2-enoate?
The InChIKey is MHQSVQIEBKOQKY-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-7(3)6-8(10(12)13)9(11)14-5-2/h6-7H,4-5H2,1-3H3/b8-6-.
What are the key properties of ethyl (Z)-4-methyl-2-nitrohex-2-enoate?
ethyl (Z)-4-methyl-2-nitrohex-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-methyl-2-nitrohex-2-enoate is sourced from PubChem (CID 56945233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).