(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane

C8H12ClNO2 — CID 142091501

IUPAC(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
SMILESC=C/C(Cl)=C(\C=C)[N+](=O)[O-].CC
InChIInChI=1S/C6H6ClNO2.C2H6/c1-3-5(7)6(4-2)8(9)10;1-2/h3-4H,1-2H2;1-2H3/b6-5-;
InChIKeyJPEOMTOHMWYKNW-YSMBQZINSA-N
MW189.64 g/mol
LogP3.11
Rot. Bonds3

About (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane

(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane (PubChem CID 142091501) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
PubChem CID142091501
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
SMILESC=C/C(Cl)=C(\C=C)[N+](=O)[O-].CC
InChIInChI=1S/C6H6ClNO2.C2H6/c1-3-5(7)6(4-2)8(9)10;1-2/h3-4H,1-2H2;1-2H3/b6-5-;
InChIKeyJPEOMTOHMWYKNW-YSMBQZINSA-N
XLogP3.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
CID 145134007
(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene
CID 126487921
ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
CID 143887807
2-nitrobuta-1,3-diene
CID 12591973
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
3,4-dichloropenta-1,3-diene
CID 91053470
(3Z)-4-chloro-2,2-dimethylhexa-3,5-dien-3-ol
CID 139377074
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine
CID 171549648
(3E,5E)-6,7-dimethyl-5-nitroocta-1,3,5-trien-3-amine;2,3-dimethyl-3-sulfanylbutan-2-ol
CID 176685895
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane?
The IUPAC name of (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane (CID 142091501) is (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane.
What is the SMILES notation for (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane?
The canonical SMILES for (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane is C=C/C(Cl)=C(\C=C)[N+](=O)[O-].CC.
What is the InChIKey of (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane?
The InChIKey is JPEOMTOHMWYKNW-YSMBQZINSA-N. The full InChI is InChI=1S/C6H6ClNO2.C2H6/c1-3-5(7)6(4-2)8(9)10;1-2/h3-4H,1-2H2;1-2H3/b6-5-;.
What are the key properties of (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane?
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane has a molecular weight of 189.64 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane is sourced from PubChem (CID 142091501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).