2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide

C12H13ClN4O2 — CID 118459612

IUPAC2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide
SMILESCCC(C)=NOCc1c(Cl)cccc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C12H13ClN4O2/c1-3-8(2)16-19-7-10-9(12(18)15-17-14)5-4-6-11(10)13/h4-6H,3,7H2,1-2H3
InChIKeyUSTSXMIJOMYVIL-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.09
Rot. Bonds5

About 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide

2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide (PubChem CID 118459612) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide.

Molecular Properties

Compound Name2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide
PubChem CID118459612
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide
SMILESCCC(C)=NOCc1c(Cl)cccc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C12H13ClN4O2/c1-3-8(2)16-19-7-10-9(12(18)15-17-14)5-4-6-11(10)13/h4-6H,3,7H2,1-2H3
InChIKeyUSTSXMIJOMYVIL-UHFFFAOYSA-N
XLogP4.09
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide
CID 118459622
2-[(butan-2-ylideneamino)oxymethyl]-3-ethylbenzaldehyde
CID 144635517
N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
CID 118459573
(E)-N-[(2,6-dichlorophenyl)methoxy]-1-(3-ethylphenyl)ethanimine
CID 22968924
2,3-difluorobenzoyl azide
CID 62661740
N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide
CID 118459631
2,6-dimethylpyridine-3,5-dicarbonyl azide
CID 13287143
3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
CID 160731270
[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate
CID 135190364
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl azide
CID 126579883
N-ethoxybutan-2-imine
CID 54202913
3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
CID 118459567

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide?
The IUPAC name of 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide (CID 118459612) is 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide.
What is the SMILES notation for 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide?
The canonical SMILES for 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide is CCC(C)=NOCc1c(Cl)cccc1C(=O)N=[N+]=[N-].
What is the InChIKey of 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide?
The InChIKey is USTSXMIJOMYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-8(2)16-19-7-10-9(12(18)15-17-14)5-4-6-11(10)13/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide?
2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide has a molecular weight of 280.72 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylideneamino)oxymethyl]-3-chlorobenzoyl azide is sourced from PubChem (CID 118459612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).