(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene

C16H19N3O2 — CID 175213041

IUPAC(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene
SMILESCCCCC1([N+](=O)[O-])C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C16H19N3O2/c1-2-3-11-16(19(20)21)12-9-15(10-13-16)18-17-14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3/b18-17+
InChIKeyCEWJKGXIWQKEKD-ISLYRVAYSA-N
MW285.35 g/mol
LogP4.82
Rot. Bonds6

About (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene

(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene (PubChem CID 175213041) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene.

Molecular Properties

Compound Name(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene
PubChem CID175213041
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene
SMILESCCCCC1([N+](=O)[O-])C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C16H19N3O2/c1-2-3-11-16(19(20)21)12-9-15(10-13-16)18-17-14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3/b18-17+
InChIKeyCEWJKGXIWQKEKD-ISLYRVAYSA-N
XLogP4.82
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 141317059
1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 70173104
1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
CID 174814941
[4,4-bis(prop-2-enyl)cyclohexa-1,5-dien-1-yl]-phenyldiazene
CID 166792193
4-phenyldiazenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 154209959
(1-butylcyclohexyl)-phenyldiazene
CID 134996647
5-(ethoxymethyl)-1-nitro-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
CID 151996850
N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 56924076
(4-nitrophenyl)-phenyldiazene
CID 17222
(2-pentylphenyl)-phenyldiazene
CID 90460821
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364

Frequently Asked Questions

What is the IUPAC name of (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene?
The IUPAC name of (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene (CID 175213041) is (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene.
What is the SMILES notation for (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene?
The canonical SMILES for (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene is CCCCC1([N+](=O)[O-])C=CC(/N=N/c2ccccc2)=CC1.
What is the InChIKey of (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene?
The InChIKey is CEWJKGXIWQKEKD-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-3-11-16(19(20)21)12-9-15(10-13-16)18-17-14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3/b18-17+.
What are the key properties of (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene?
(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene has a molecular weight of 285.35 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene is sourced from PubChem (CID 175213041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).