4-nitrocyclohexa-1,3-diene-1-carbaldehyde

C7H7NO3 — CID 89278893

IUPAC4-nitrocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3,5H,2,4H2
InChIKeyUZYOXOGYYZAUTM-UHFFFAOYSA-N
MW153.14 g/mol
LogP1.07
Rot. Bonds2

About 4-nitrocyclohexa-1,3-diene-1-carbaldehyde

4-nitrocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 89278893) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-nitrocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-nitrocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID89278893
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name4-nitrocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3,5H,2,4H2
InChIKeyUZYOXOGYYZAUTM-UHFFFAOYSA-N
XLogP1.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-nitrocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-nitrocyclohexa-1,3-diene-1-carbaldehyde (CID 89278893) is 4-nitrocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-nitrocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-nitrocyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C([N+](=O)[O-])CC1.
What is the InChIKey of 4-nitrocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is UZYOXOGYYZAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3,5H,2,4H2.
What are the key properties of 4-nitrocyclohexa-1,3-diene-1-carbaldehyde?
4-nitrocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 153.14 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 89278893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).