(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene

C7H8ClNO2 — CID 90075740

IUPAC(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene
SMILESC=C/C(=C(Cl)\C=C/C)[N+](=O)[O-]
InChIInChI=1S/C7H8ClNO2/c1-3-5-6(8)7(4-2)9(10)11/h3-5H,2H2,1H3/b5-3-,7-6-
InChIKeyRNFKYGLZTUHFQJ-VKLRWAGZSA-N
MW173.60 g/mol
LogP2.48
Rot. Bonds3

About (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene

(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene (PubChem CID 90075740) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene
PubChem CID90075740
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene
SMILESC=C/C(=C(Cl)\C=C/C)[N+](=O)[O-]
InChIInChI=1S/C7H8ClNO2/c1-3-5-6(8)7(4-2)9(10)11/h3-5H,2H2,1H3/b5-3-,7-6-
InChIKeyRNFKYGLZTUHFQJ-VKLRWAGZSA-N
XLogP2.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene (CID 90075740) is (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene is C=C/C(=C(Cl)\C=C/C)[N+](=O)[O-].
What is the InChIKey of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene?
The InChIKey is RNFKYGLZTUHFQJ-VKLRWAGZSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-3-5-6(8)7(4-2)9(10)11/h3-5H,2H2,1H3/b5-3-,7-6-.
What are the key properties of (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene?
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene has a molecular weight of 173.60 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene is sourced from PubChem (CID 90075740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).