(3Z)-2-chloro-5-nitrohexa-1,3,5-triene

C6H6ClNO2 — CID 143594332

IUPAC(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
SMILESC=C(Cl)/C=C\C(=C)[N+](=O)[O-]
InChIInChI=1S/C6H6ClNO2/c1-5(7)3-4-6(2)8(9)10/h3-4H,1-2H2/b4-3-
InChIKeyMCUKJYGHEVRCOK-ARJAWSKDSA-N
MW159.57 g/mol
LogP2.09
Rot. Bonds3

About (3Z)-2-chloro-5-nitrohexa-1,3,5-triene

(3Z)-2-chloro-5-nitrohexa-1,3,5-triene (PubChem CID 143594332) has the molecular formula C6H6ClNO2 and a molecular weight of 159.57 g/mol. Its IUPAC name is (3Z)-2-chloro-5-nitrohexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
PubChem CID143594332
Molecular FormulaC6H6ClNO2
Molecular Weight159.57 g/mol
Exact Mass159.01
IUPAC Name(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
SMILESC=C(Cl)/C=C\C(=C)[N+](=O)[O-]
InChIInChI=1S/C6H6ClNO2/c1-5(7)3-4-6(2)8(9)10/h3-4H,1-2H2/b4-3-
InChIKeyMCUKJYGHEVRCOK-ARJAWSKDSA-N
XLogP2.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 52.09
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

2-nitrobuta-1,3-diene
CID 12591973
4-methyl-2-nitropenta-1,3-diene
CID 143291767
ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate
CID 143675333
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(3Z)-5-chlorohexa-1,3,5-trien-2-amine
CID 134351965
1,4-dichloro-1,4-dinitrobuta-1,3-diene
CID 131872006
3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane
CID 170792341
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride
CID 126499594
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
CID 121279012
2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole
CID 145381534
(3Z,5E)-2,6-dichloro-5-methylhepta-1,3,5-triene
CID 142010066

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-chloro-5-nitrohexa-1,3,5-triene?
The IUPAC name of (3Z)-2-chloro-5-nitrohexa-1,3,5-triene (CID 143594332) is (3Z)-2-chloro-5-nitrohexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-chloro-5-nitrohexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-chloro-5-nitrohexa-1,3,5-triene is C=C(Cl)/C=C\C(=C)[N+](=O)[O-].
What is the InChIKey of (3Z)-2-chloro-5-nitrohexa-1,3,5-triene?
The InChIKey is MCUKJYGHEVRCOK-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6ClNO2/c1-5(7)3-4-6(2)8(9)10/h3-4H,1-2H2/b4-3-.
What are the key properties of (3Z)-2-chloro-5-nitrohexa-1,3,5-triene?
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene has a molecular weight of 159.57 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-chloro-5-nitrohexa-1,3,5-triene is sourced from PubChem (CID 143594332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).