3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine

C13H13N3O — CID 173091455

IUPAC3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine
SMILESCOC1=C(N)C(c2ccccc2)C=CC1=[N+]=[N-]
InChIInChI=1S/C13H13N3O/c1-17-13-11(16-15)8-7-10(12(13)14)9-5-3-2-4-6-9/h2-8,10H,14H2,1H3
InChIKeyWROGZQMBHZCFOQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.83
Rot. Bonds2

About 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine

3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine (PubChem CID 173091455) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine.

Molecular Properties

Compound Name3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine
PubChem CID173091455
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine
SMILESCOC1=C(N)C(c2ccccc2)C=CC1=[N+]=[N-]
InChIInChI=1S/C13H13N3O/c1-17-13-11(16-15)8-7-10(12(13)14)9-5-3-2-4-6-9/h2-8,10H,14H2,1H3
InChIKeyWROGZQMBHZCFOQ-UHFFFAOYSA-N
XLogP1.83
TPSA71.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-phenyl-1H-indene
CID 86309914
1-(2-methoxyphenyl)-1H-indene
CID 15345370
4,7-dimethyl-1-phenyl-1H-indene
CID 86724422
diiodotitanium;1-phenyl-1H-indene
CID 174711312
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
5-tert-butyl-2-methoxy-3-phenyl-3H-azepine
CID 101265558
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
CID 172685187
CID 172685187
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline
CID 116516626
(4-methoxyphenyl)-phenyliodanium bromide
CID 11058256

Frequently Asked Questions

What is the IUPAC name of 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine?
The IUPAC name of 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine (CID 173091455) is 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine.
What is the SMILES notation for 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine?
The canonical SMILES for 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine is COC1=C(N)C(c2ccccc2)C=CC1=[N+]=[N-].
What is the InChIKey of 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine?
The InChIKey is WROGZQMBHZCFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-17-13-11(16-15)8-7-10(12(13)14)9-5-3-2-4-6-9/h2-8,10H,14H2,1H3.
What are the key properties of 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine?
3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine has a molecular weight of 227.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine is sourced from PubChem (CID 173091455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).