1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol

C12H11N3O3 — CID 141317059

IUPAC1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1(O)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C12H11N3O3/c16-12(15(17)18)8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-8,16H,9H2/b14-13+
InChIKeyFMEFSUYDHIYEBI-BUHFOSPRSA-N
MW245.24 g/mol
LogP2.58
Rot. Bonds3

About 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol

1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol (PubChem CID 141317059) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
PubChem CID141317059
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1(O)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C12H11N3O3/c16-12(15(17)18)8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-8,16H,9H2/b14-13+
InChIKeyFMEFSUYDHIYEBI-BUHFOSPRSA-N
XLogP2.58
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene
CID 175213041
4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 154209959
4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol
CID 173344642
[4,4-bis(prop-2-enyl)cyclohexa-1,5-dien-1-yl]-phenyldiazene
CID 166792193
1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 70173104
6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 69345093
(4-nitrophenyl)-phenyldiazene
CID 17222
4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol
CID 86752884
(3-nitrooxy-2-phenyldiazenylphenyl) nitrate
CID 175370565
diphenyldiazene;hydrofluoride
CID 174857584
diphenyldiazene;urea
CID 175083568
(2-nitrophenyl)-phenyldiazene;phenol
CID 20526289

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol (CID 141317059) is 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1(O)C=CC(/N=N/c2ccccc2)=CC1.
What is the InChIKey of 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
The InChIKey is FMEFSUYDHIYEBI-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12(15(17)18)8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-8,16H,9H2/b14-13+.
What are the key properties of 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol has a molecular weight of 245.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141317059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).