(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol

C11H15NO4 — CID 142182010

IUPAC(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
SMILESC=CCOC(=C/C(=C\C)[N+](=O)[O-])/C(O)=C\C
InChIInChI=1S/C11H15NO4/c1-4-7-16-11(10(13)6-3)8-9(5-2)12(14)15/h4-6,8,13H,1,7H2,2-3H3/b9-5+,10-6+,11-8+
InChIKeyVMZDAJFVHIGWHJ-CDGLOLIRSA-N
MW225.24 g/mol
LogP2.72
Rot. Bonds6

About (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol

(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol (PubChem CID 142182010) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
PubChem CID142182010
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
SMILESC=CCOC(=C/C(=C\C)[N+](=O)[O-])/C(O)=C\C
InChIInChI=1S/C11H15NO4/c1-4-7-16-11(10(13)6-3)8-9(5-2)12(14)15/h4-6,8,13H,1,7H2,2-3H3/b9-5+,10-6+,11-8+
InChIKeyVMZDAJFVHIGWHJ-CDGLOLIRSA-N
XLogP2.72
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873903
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873902
2-prop-2-enoxybut-2-enoic acid
CID 74409051
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
hydroxylamine;prop-2-enyl nitrate
CID 173242040
2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
CID 88839090
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
bis(prop-2-enyl) (Z)-2-hydroxybut-2-enedioate
CID 134117431
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
propan-2-yl (E)-2-prop-2-enoxybut-2-enoate
CID 25228919

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol (CID 142182010) is (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol is C=CCOC(=C/C(=C\C)[N+](=O)[O-])/C(O)=C\C.
What is the InChIKey of (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol?
The InChIKey is VMZDAJFVHIGWHJ-CDGLOLIRSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-7-16-11(10(13)6-3)8-9(5-2)12(14)15/h4-6,8,13H,1,7H2,2-3H3/b9-5+,10-6+,11-8+.
What are the key properties of (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol?
(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol has a molecular weight of 225.24 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol is sourced from PubChem (CID 142182010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).