(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene

C9H11BrClNO2 — CID 142503337

IUPAC(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene
SMILESC/C=C(Br)\C(Cl)=C(/C=C/CC)[N+](=O)[O-]
InChIInChI=1S/C9H11BrClNO2/c1-3-5-6-8(12(13)14)9(11)7(10)4-2/h4-6H,3H2,1-2H3/b6-5+,7-4+,9-8-
InChIKeyPPBCYGZQDZLBEO-NRBOZRDTSA-N
MW280.55 g/mol
LogP3.98
Rot. Bonds4

About (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene

(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene (PubChem CID 142503337) has the molecular formula C9H11BrClNO2 and a molecular weight of 280.55 g/mol. Its IUPAC name is (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene.

Molecular Properties

Compound Name(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene
PubChem CID142503337
Molecular FormulaC9H11BrClNO2
Molecular Weight280.55 g/mol
Exact Mass278.97
IUPAC Name(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene
SMILESC/C=C(Br)\C(Cl)=C(/C=C/CC)[N+](=O)[O-]
InChIInChI=1S/C9H11BrClNO2/c1-3-5-6-8(12(13)14)9(11)7(10)4-2/h4-6H,3H2,1-2H3/b6-5+,7-4+,9-8-
InChIKeyPPBCYGZQDZLBEO-NRBOZRDTSA-N
XLogP3.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 53.98
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

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(3Z,5E)-5-nitronona-3,5-diene
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(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
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CID 91885279
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
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2-[(E)-C-methyl-N-[methyl-[(1Z,3Z)-1-(methylamino)-2-nitrohexa-1,3-dienyl]amino]carbonimidoyl]phenol
CID 142976078
(Z)-2-oxohex-3-enoate
CID 25244119
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CID 142130371

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene?
The IUPAC name of (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene (CID 142503337) is (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene.
What is the SMILES notation for (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene?
The canonical SMILES for (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene is C/C=C(Br)\C(Cl)=C(/C=C/CC)[N+](=O)[O-].
What is the InChIKey of (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene?
The InChIKey is PPBCYGZQDZLBEO-NRBOZRDTSA-N. The full InChI is InChI=1S/C9H11BrClNO2/c1-3-5-6-8(12(13)14)9(11)7(10)4-2/h4-6H,3H2,1-2H3/b6-5+,7-4+,9-8-.
What are the key properties of (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene?
(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene has a molecular weight of 280.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene is sourced from PubChem (CID 142503337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).