1-azido-2-isocyanobenzene

C7H4N4 — CID 11275072

IUPAC1-azido-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C7H4N4/c1-9-6-4-2-3-5-7(6)10-11-8/h2-5H
InChIKeyMKSOYMYFOYVEGT-UHFFFAOYSA-N
MW144.14 g/mol
LogP3.18
Rot. Bonds1

About 1-azido-2-isocyanobenzene

1-azido-2-isocyanobenzene (PubChem CID 11275072) has the molecular formula C7H4N4 and a molecular weight of 144.14 g/mol. Its IUPAC name is 1-azido-2-isocyanobenzene.

Molecular Properties

Compound Name1-azido-2-isocyanobenzene
PubChem CID11275072
Molecular FormulaC7H4N4
Molecular Weight144.14 g/mol
Exact Mass144.04
IUPAC Name1-azido-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C7H4N4/c1-9-6-4-2-3-5-7(6)10-11-8/h2-5H
InChIKeyMKSOYMYFOYVEGT-UHFFFAOYSA-N
XLogP3.18
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-diazido-2-methylbenzene
CID 71379514
1-azido-2-(2-azidophenyl)sulfonylbenzene
CID 86105222
(2-azidophenyl)methanamine
CID 10997194
N-(2-isocyanophenyl)-1-phenylethanimine
CID 11304476
1-azido-2-methylbenzene;dichloromethane
CID 174936833
1-azido-2,3-dichlorobenzene
CID 12681402
2-azido-N-(2-azidobenzoyl)benzamide
CID 15319919
1-azido-2-(2-phenylethyl)benzene
CID 10059466
(NE)-N-[1-(2-azidophenyl)ethylidene]hydroxylamine
CID 12791909
1-azidophenanthrene
CID 14121608
2-azido-N-diazobenzenesulfonamide
CID 57280224
N-(2-azidophenyl)-2-bromoacetamide
CID 91902656

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-isocyanobenzene?
The IUPAC name of 1-azido-2-isocyanobenzene (CID 11275072) is 1-azido-2-isocyanobenzene.
What is the SMILES notation for 1-azido-2-isocyanobenzene?
The canonical SMILES for 1-azido-2-isocyanobenzene is [C-]#[N+]c1ccccc1N=[N+]=[N-].
What is the InChIKey of 1-azido-2-isocyanobenzene?
The InChIKey is MKSOYMYFOYVEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4/c1-9-6-4-2-3-5-7(6)10-11-8/h2-5H.
What are the key properties of 1-azido-2-isocyanobenzene?
1-azido-2-isocyanobenzene has a molecular weight of 144.14 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-isocyanobenzene is sourced from PubChem (CID 11275072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).