(2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane

C18H28N2O6 — CID 156614068

IUPAC(2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane
SMILESC/C=C/C(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO
InChIInChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;
InChIKeyZVJZHLVSRSKTNE-OPIVVEOKSA-N
MW368.43 g/mol
LogP5.59
Rot. Bonds8

About (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane

(2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane (PubChem CID 156614068) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane.

Molecular Properties

Compound Name(2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane
PubChem CID156614068
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name(2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane
SMILESC/C=C/C(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO
InChIInChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;
InChIKeyZVJZHLVSRSKTNE-OPIVVEOKSA-N
XLogP5.59
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane?
The IUPAC name of (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane (CID 156614068) is (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane.
What is the SMILES notation for (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane?
The canonical SMILES for (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane is C/C=C/C(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO.
What is the InChIKey of (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane?
The InChIKey is ZVJZHLVSRSKTNE-OPIVVEOKSA-N. The full InChI is InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;.
What are the key properties of (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane?
(2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane has a molecular weight of 368.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane is sourced from PubChem (CID 156614068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).