methyl (E)-7-nitrohept-2-enoate

C8H13NO4 — CID 102319782

IUPACmethyl (E)-7-nitrohept-2-enoate
SMILESCOC(=O)/C=C/CCCC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h4,6H,2-3,5,7H2,1H3/b6-4+
InChIKeySZILIXBZKWNPFD-GQCTYLIASA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds6

About methyl (E)-7-nitrohept-2-enoate

methyl (E)-7-nitrohept-2-enoate (PubChem CID 102319782) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (E)-7-nitrohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-nitrohept-2-enoate
PubChem CID102319782
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (E)-7-nitrohept-2-enoate
SMILESCOC(=O)/C=C/CCCC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h4,6H,2-3,5,7H2,1H3/b6-4+
InChIKeySZILIXBZKWNPFD-GQCTYLIASA-N
XLogP1.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (E)-5-nitropent-2-enoate
CID 71682701
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
tert-butyl (E)-7-nitrohept-2-enoate
CID 102319780
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
Methyl 6-hydroxy-7-nitrohept-2-enoate
CID 53753306
3,7-Dimethyl-8-nitro-2,6-octadienoic acid methyl ester
CID 53981980

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-nitrohept-2-enoate?
The IUPAC name of methyl (E)-7-nitrohept-2-enoate (CID 102319782) is methyl (E)-7-nitrohept-2-enoate.
What is the SMILES notation for methyl (E)-7-nitrohept-2-enoate?
The canonical SMILES for methyl (E)-7-nitrohept-2-enoate is COC(=O)/C=C/CCCC[N+](=O)[O-].
What is the InChIKey of methyl (E)-7-nitrohept-2-enoate?
The InChIKey is SZILIXBZKWNPFD-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h4,6H,2-3,5,7H2,1H3/b6-4+.
What are the key properties of methyl (E)-7-nitrohept-2-enoate?
methyl (E)-7-nitrohept-2-enoate has a molecular weight of 187.19 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-nitrohept-2-enoate is sourced from PubChem (CID 102319782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).