(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol

C8H11NO3 — CID 143808587

IUPAC(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
SMILESC=C/C=C(CO)\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C8H11NO3/c1-3-5-7(6-10)8(4-2)9(11)12/h3-5,10H,1,6H2,2H3/b7-5-,8-4+
InChIKeyHMATWJFDNAMBFZ-DZAKWUEVSA-N
MW169.18 g/mol
LogP1.27
Rot. Bonds4

About (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol

(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol (PubChem CID 143808587) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
PubChem CID143808587
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
SMILESC=C/C=C(CO)\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C8H11NO3/c1-3-5-7(6-10)8(4-2)9(11)12/h3-5,10H,1,6H2,2H3/b7-5-,8-4+
InChIKeyHMATWJFDNAMBFZ-DZAKWUEVSA-N
XLogP1.27
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151
(2Z,3E)-3-bromo-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 143124692
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
methyl (Z)-2-nitrobut-2-enoate
CID 12572507
(3E)-4-bromo-5-nitropenta-1,3-diene
CID 118219089
4-methoxy-3-nitrohepta-2,4-diene
CID 91460463
(2Z)-2-(1-fluoroethenyl)-N-methylpenta-2,4-dien-1-amine
CID 143114210
methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate
CID 170086720

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol?
The IUPAC name of (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol (CID 143808587) is (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol.
What is the SMILES notation for (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol?
The canonical SMILES for (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol is C=C/C=C(CO)\C(=C/C)[N+](=O)[O-].
What is the InChIKey of (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol?
The InChIKey is HMATWJFDNAMBFZ-DZAKWUEVSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5-7(6-10)8(4-2)9(11)12/h3-5,10H,1,6H2,2H3/b7-5-,8-4+.
What are the key properties of (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol?
(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol has a molecular weight of 169.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol is sourced from PubChem (CID 143808587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).