(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane

C10H18N2O3 — CID 142874828

IUPAC(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane
SMILESC=C(/C(CN)=C(O)\C=C/C)[N+](=O)[O-].CC
InChIInChI=1S/C8H12N2O3.C2H6/c1-3-4-8(11)7(5-9)6(2)10(12)13;1-2/h3-4,11H,2,5,9H2,1H3;1-2H3/b4-3-,8-7+;
InChIKeyVYGBWMQZRIGSTE-BFPYGZNISA-N
MW214.26 g/mol
LogP2.15
Rot. Bonds4

About (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane

(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane (PubChem CID 142874828) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane.

Molecular Properties

Compound Name(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane
PubChem CID142874828
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane
SMILESC=C(/C(CN)=C(O)\C=C/C)[N+](=O)[O-].CC
InChIInChI=1S/C8H12N2O3.C2H6/c1-3-4-8(11)7(5-9)6(2)10(12)13;1-2/h3-4,11H,2,5,9H2,1H3;1-2H3/b4-3-,8-7+;
InChIKeyVYGBWMQZRIGSTE-BFPYGZNISA-N
XLogP2.15
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol
CID 145191934
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(Z)-2-nitrobut-2-en-1-amine
CID 102061295
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
CID 121279012
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
(Z)-1-aminopent-3-en-2-one;ethane
CID 143495153
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene
CID 143244064
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
(Z)-1-aminopent-3-en-2-one
CID 143495154
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane?
The IUPAC name of (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane (CID 142874828) is (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane.
What is the SMILES notation for (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane?
The canonical SMILES for (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane is C=C(/C(CN)=C(O)\C=C/C)[N+](=O)[O-].CC.
What is the InChIKey of (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane?
The InChIKey is VYGBWMQZRIGSTE-BFPYGZNISA-N. The full InChI is InChI=1S/C8H12N2O3.C2H6/c1-3-4-8(11)7(5-9)6(2)10(12)13;1-2/h3-4,11H,2,5,9H2,1H3;1-2H3/b4-3-,8-7+;.
What are the key properties of (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane?
(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane has a molecular weight of 214.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane is sourced from PubChem (CID 142874828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).