(3E)-3-chloro-2-nitropenta-1,3-diene

C5H6ClNO2 — CID 126544805

IUPAC(3E)-3-chloro-2-nitropenta-1,3-diene
SMILESC=C(/C(Cl)=C\C)[N+](=O)[O-]
InChIInChI=1S/C5H6ClNO2/c1-3-5(6)4(2)7(8)9/h3H,2H2,1H3/b5-3+
InChIKeyDHKWXHQIAXBGCJ-HWKANZROSA-N
MW147.56 g/mol
LogP1.92
Rot. Bonds2

About (3E)-3-chloro-2-nitropenta-1,3-diene

(3E)-3-chloro-2-nitropenta-1,3-diene (PubChem CID 126544805) has the molecular formula C5H6ClNO2 and a molecular weight of 147.56 g/mol. Its IUPAC name is (3E)-3-chloro-2-nitropenta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-chloro-2-nitropenta-1,3-diene
PubChem CID126544805
Molecular FormulaC5H6ClNO2
Molecular Weight147.56 g/mol
Exact Mass147.01
IUPAC Name(3E)-3-chloro-2-nitropenta-1,3-diene
SMILESC=C(/C(Cl)=C\C)[N+](=O)[O-]
InChIInChI=1S/C5H6ClNO2/c1-3-5(6)4(2)7(8)9/h3H,2H2,1H3/b5-3+
InChIKeyDHKWXHQIAXBGCJ-HWKANZROSA-N
XLogP1.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 51.92
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 (3E)-3-chloro-2-nitropenta-1,3-diene?
The IUPAC name of (3E)-3-chloro-2-nitropenta-1,3-diene (CID 126544805) is (3E)-3-chloro-2-nitropenta-1,3-diene.
What is the SMILES notation for (3E)-3-chloro-2-nitropenta-1,3-diene?
The canonical SMILES for (3E)-3-chloro-2-nitropenta-1,3-diene is C=C(/C(Cl)=C\C)[N+](=O)[O-].
What is the InChIKey of (3E)-3-chloro-2-nitropenta-1,3-diene?
The InChIKey is DHKWXHQIAXBGCJ-HWKANZROSA-N. The full InChI is InChI=1S/C5H6ClNO2/c1-3-5(6)4(2)7(8)9/h3H,2H2,1H3/b5-3+.
What are the key properties of (3E)-3-chloro-2-nitropenta-1,3-diene?
(3E)-3-chloro-2-nitropenta-1,3-diene has a molecular weight of 147.56 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-2-nitropenta-1,3-diene is sourced from PubChem (CID 126544805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).