(2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene

C11H12ClN3O2 — CID 15305483

IUPAC(2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene
SMILESC=CC(C)(C)/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClN3O2/c1-4-11(2,3)14-13-10-6-5-8(15(16)17)7-9(10)12/h4-7H,1H2,2-3H3/b14-13+
InChIKeyMQSPQQNIMJWXSE-BUHFOSPRSA-N
MW253.69 g/mol
LogP4.30
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene

(2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene (PubChem CID 15305483) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene
PubChem CID15305483
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name(2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene
SMILESC=CC(C)(C)/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClN3O2/c1-4-11(2,3)14-13-10-6-5-8(15(16)17)7-9(10)12/h4-7H,1H2,2-3H3/b14-13+
InChIKeyMQSPQQNIMJWXSE-BUHFOSPRSA-N
XLogP4.30
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 54.30
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': 'isolated_alkene', '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 (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene?
The IUPAC name of (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene (CID 15305483) is (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene is C=CC(C)(C)/N=N/c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene?
The InChIKey is MQSPQQNIMJWXSE-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-4-11(2,3)14-13-10-6-5-8(15(16)17)7-9(10)12/h4-7H,1H2,2-3H3/b14-13+.
What are the key properties of (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene?
(2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene has a molecular weight of 253.69 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(2-methylbut-3-en-2-yl)diazene is sourced from PubChem (CID 15305483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).