propyl (E)-3-nitrobut-2-enoate

C7H11NO4 — CID 71606784

IUPACpropyl (E)-3-nitrobut-2-enoate
SMILESCCCOC(=O)/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-3-4-12-7(9)5-6(2)8(10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyCRIWBCQQTVHCAA-AATRIKPKSA-N
MW173.17 g/mol
LogP1.12
Rot. Bonds4

About propyl (E)-3-nitrobut-2-enoate

propyl (E)-3-nitrobut-2-enoate (PubChem CID 71606784) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is propyl (E)-3-nitrobut-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-nitrobut-2-enoate
PubChem CID71606784
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namepropyl (E)-3-nitrobut-2-enoate
SMILESCCCOC(=O)/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-3-4-12-7(9)5-6(2)8(10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyCRIWBCQQTVHCAA-AATRIKPKSA-N
XLogP1.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.12
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'}

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Related Compounds

(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
propyl (Z)-3-amino-4-methoxybut-2-enoate
CID 88823275
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
dipropyl (Z)-2-iodobut-2-enedioate
CID 5359092
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
propyl 3-aminoprop-2-enoate
CID 154061664
ethenoxyethene;propyl prop-2-enoate
CID 174744389
butyl 3-hydroxybut-2-enoate
CID 86173564
propyl 3-(dimethylamino)-4-methylpent-2-enoate
CID 175454599
dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
CID 68974938
3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
CID 54108023
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-nitrobut-2-enoate?
The IUPAC name of propyl (E)-3-nitrobut-2-enoate (CID 71606784) is propyl (E)-3-nitrobut-2-enoate.
What is the SMILES notation for propyl (E)-3-nitrobut-2-enoate?
The canonical SMILES for propyl (E)-3-nitrobut-2-enoate is CCCOC(=O)/C=C(\C)[N+](=O)[O-].
What is the InChIKey of propyl (E)-3-nitrobut-2-enoate?
The InChIKey is CRIWBCQQTVHCAA-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-4-12-7(9)5-6(2)8(10)11/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of propyl (E)-3-nitrobut-2-enoate?
propyl (E)-3-nitrobut-2-enoate has a molecular weight of 173.17 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-nitrobut-2-enoate is sourced from PubChem (CID 71606784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).