methyl (E)-5-nitropent-4-enoate

C6H9NO4 — CID 135012447

IUPACmethyl (E)-5-nitropent-4-enoate
SMILESCOC(=O)CC/C=C/[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-11-6(8)4-2-3-5-7(9)10/h3,5H,2,4H2,1H3/b5-3+
InChIKeyJNSZAVRGFCVKAY-HWKANZROSA-N
MW159.14 g/mol
LogP0.73
Rot. Bonds4

About methyl (E)-5-nitropent-4-enoate

methyl (E)-5-nitropent-4-enoate (PubChem CID 135012447) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl (E)-5-nitropent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-nitropent-4-enoate
PubChem CID135012447
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl (E)-5-nitropent-4-enoate
SMILESCOC(=O)CC/C=C/[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-11-6(8)4-2-3-5-7(9)10/h3,5H,2,4H2,1H3/b5-3+
InChIKeyJNSZAVRGFCVKAY-HWKANZROSA-N
XLogP0.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-oct-4-enedioate
CID 15585051
N-hydroxy-4-methoxy-4-oxobutan-1-imine oxide
CID 134882374
methyl (Z)-oct-4-enoate
CID 5352774
methyl hepta-4,6-dienoate
CID 53405107
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
methyl (Z)-6-nitrooct-6-enoate
CID 6433079
methyl (4E)-octa-4,7-dienoate
CID 10986465
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl (4Z,6E)-7-chloroocta-4,6-dienoate
CID 131856006
methyl (Z)-oct-4-en-7-ynoate
CID 162411780
methyl 5-methylhex-4-enoate
CID 10909672
methyl 6-(diethylamino)hex-4-enoate
CID 54483728

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-nitropent-4-enoate?
The IUPAC name of methyl (E)-5-nitropent-4-enoate (CID 135012447) is methyl (E)-5-nitropent-4-enoate.
What is the SMILES notation for methyl (E)-5-nitropent-4-enoate?
The canonical SMILES for methyl (E)-5-nitropent-4-enoate is COC(=O)CC/C=C/[N+](=O)[O-].
What is the InChIKey of methyl (E)-5-nitropent-4-enoate?
The InChIKey is JNSZAVRGFCVKAY-HWKANZROSA-N. The full InChI is InChI=1S/C6H9NO4/c1-11-6(8)4-2-3-5-7(9)10/h3,5H,2,4H2,1H3/b5-3+.
What are the key properties of methyl (E)-5-nitropent-4-enoate?
methyl (E)-5-nitropent-4-enoate has a molecular weight of 159.14 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-nitropent-4-enoate is sourced from PubChem (CID 135012447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).