[(E)-butan-2-ylideneamino] carbonochloridate

C5H8ClNO2 — CID 11051834

IUPAC[(E)-butan-2-ylideneamino] carbonochloridate
SMILESCC/C(C)=N/OC(=O)Cl
InChIInChI=1S/C5H8ClNO2/c1-3-4(2)7-9-5(6)8/h3H2,1-2H3/b7-4+
InChIKeyGHOVTWIOOHWFKJ-QPJJXVBHSA-N
MW149.58 g/mol
LogP2.15
Rot. Bonds2

About [(E)-butan-2-ylideneamino] carbonochloridate

[(E)-butan-2-ylideneamino] carbonochloridate (PubChem CID 11051834) has the molecular formula C5H8ClNO2 and a molecular weight of 149.58 g/mol. Its IUPAC name is [(E)-butan-2-ylideneamino] carbonochloridate.

Molecular Properties

Compound Name[(E)-butan-2-ylideneamino] carbonochloridate
PubChem CID11051834
Molecular FormulaC5H8ClNO2
Molecular Weight149.58 g/mol
Exact Mass149.02
IUPAC Name[(E)-butan-2-ylideneamino] carbonochloridate
SMILESCC/C(C)=N/OC(=O)Cl
InChIInChI=1S/C5H8ClNO2/c1-3-4(2)7-9-5(6)8/h3H2,1-2H3/b7-4+
InChIKeyGHOVTWIOOHWFKJ-QPJJXVBHSA-N
XLogP2.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(butan-2-ylideneamino) carbamate
CID 54343836
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
(E)-N-methoxybutan-2-imine;methyl acetate
CID 91150497
[(E)-butan-2-ylideneamino] ethanimidate
CID 11587574
CID 23534073
CID 23534073
(Z)-N-(3,3-dimethylbut-1-en-2-yloxy)butan-2-imine
CID 143053134
N-silyloxybutan-2-imine
CID 123155500
O-(butan-2-ylideneamino)hydroxylamine
CID 141086083
N-ethoxybutan-2-imine
CID 54202913
2-(butan-2-ylideneamino)oxypropanoic acid
CID 155659771
[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533665
1-[(E)-butan-2-ylideneamino]oxypropan-2-ol
CID 18931756

Frequently Asked Questions

What is the IUPAC name of [(E)-butan-2-ylideneamino] carbonochloridate?
The IUPAC name of [(E)-butan-2-ylideneamino] carbonochloridate (CID 11051834) is [(E)-butan-2-ylideneamino] carbonochloridate.
What is the SMILES notation for [(E)-butan-2-ylideneamino] carbonochloridate?
The canonical SMILES for [(E)-butan-2-ylideneamino] carbonochloridate is CC/C(C)=N/OC(=O)Cl.
What is the InChIKey of [(E)-butan-2-ylideneamino] carbonochloridate?
The InChIKey is GHOVTWIOOHWFKJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H8ClNO2/c1-3-4(2)7-9-5(6)8/h3H2,1-2H3/b7-4+.
What are the key properties of [(E)-butan-2-ylideneamino] carbonochloridate?
[(E)-butan-2-ylideneamino] carbonochloridate has a molecular weight of 149.58 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-butan-2-ylideneamino] carbonochloridate is sourced from PubChem (CID 11051834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).