2-nitro-5-propylcyclohexa-1,3-diene

C9H13NO2 — CID 89219086

IUPAC2-nitro-5-propylcyclohexa-1,3-diene
SMILESCCCC1C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C9H13NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4,6-8H,2-3,5H2,1H3
InChIKeyNZKDHGOZHCOUNK-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.52
Rot. Bonds3

About 2-nitro-5-propylcyclohexa-1,3-diene

2-nitro-5-propylcyclohexa-1,3-diene (PubChem CID 89219086) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-nitro-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-nitro-5-propylcyclohexa-1,3-diene
PubChem CID89219086
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-nitro-5-propylcyclohexa-1,3-diene
SMILESCCCC1C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C9H13NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4,6-8H,2-3,5H2,1H3
InChIKeyNZKDHGOZHCOUNK-UHFFFAOYSA-N
XLogP2.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-propylcyclohexa-1,3-diene?
The IUPAC name of 2-nitro-5-propylcyclohexa-1,3-diene (CID 89219086) is 2-nitro-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 2-nitro-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 2-nitro-5-propylcyclohexa-1,3-diene is CCCC1C=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 2-nitro-5-propylcyclohexa-1,3-diene?
The InChIKey is NZKDHGOZHCOUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 2-nitro-5-propylcyclohexa-1,3-diene?
2-nitro-5-propylcyclohexa-1,3-diene has a molecular weight of 167.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 89219086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).