5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine

C15H18N4O3 — CID 151996850

IUPAC5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
SMILESCCOCC1=C(/N=N/c2ccccc2)C=CC(N)([N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O3/c1-2-22-11-12-10-15(16,19(20)21)9-8-14(12)18-17-13-6-4-3-5-7-13/h3-9H,2,10-11,16H2,1H3/b18-17+
InChIKeyUFVXDAPORPSSOC-ISLYRVAYSA-N
MW302.33 g/mol
LogP2.95
Rot. Bonds6

About 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine

5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine (PubChem CID 151996850) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
PubChem CID151996850
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
SMILESCCOCC1=C(/N=N/c2ccccc2)C=CC(N)([N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O3/c1-2-22-11-12-10-15(16,19(20)21)9-8-14(12)18-17-13-6-4-3-5-7-13/h3-9H,2,10-11,16H2,1H3/b18-17+
InChIKeyUFVXDAPORPSSOC-ISLYRVAYSA-N
XLogP2.95
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine (CID 151996850) is 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine is CCOCC1=C(/N=N/c2ccccc2)C=CC(N)([N+](=O)[O-])C1.
What is the InChIKey of 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
The InChIKey is UFVXDAPORPSSOC-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-22-11-12-10-15(16,19(20)21)9-8-14(12)18-17-13-6-4-3-5-7-13/h3-9H,2,10-11,16H2,1H3/b18-17+.
What are the key properties of 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine?
5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine has a molecular weight of 302.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 151996850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).