(propan-2-ylideneamino) 2-chloroethanimidate

C5H9ClN2O — CID 101425616

IUPAC(propan-2-ylideneamino) 2-chloroethanimidate
SMILES[H]/N=C(\CCl)ON=C(C)C
InChIInChI=1S/C5H9ClN2O/c1-4(2)8-9-5(7)3-6/h7H,3H2,1-2H3/b7-5+
InChIKeyWRJBUWYXUQTQHX-FNORWQNLSA-N
MW148.59 g/mol
LogP1.61
Rot. Bonds2

About (propan-2-ylideneamino) 2-chloroethanimidate

(propan-2-ylideneamino) 2-chloroethanimidate (PubChem CID 101425616) has the molecular formula C5H9ClN2O and a molecular weight of 148.59 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2-chloroethanimidate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2-chloroethanimidate
PubChem CID101425616
Molecular FormulaC5H9ClN2O
Molecular Weight148.59 g/mol
Exact Mass148.04
IUPAC Name(propan-2-ylideneamino) 2-chloroethanimidate
SMILES[H]/N=C(\CCl)ON=C(C)C
InChIInChI=1S/C5H9ClN2O/c1-4(2)8-9-5(7)3-6/h7H,3H2,1-2H3/b7-5+
InChIKeyWRJBUWYXUQTQHX-FNORWQNLSA-N
XLogP1.61
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methylamino 2-chloroethanimidate
CID 142422213
(propan-2-ylideneamino) 2-chloroacetate
CID 11744797
(propan-2-ylideneamino) N,N-diethylcarbamimidate
CID 12997851
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670
[(E)-butan-2-ylideneamino] ethanimidate
CID 11587574
3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride
CID 141395428
ethanimidamide;guanidine
CID 160661984
5-chloro-3-methylpent-3-en-2-imine
CID 174617581
N-carbamoyl-2-propanimidoyloxyacetonitrilium
CID 87090102
ethyl 5-chloropentanimidate
CID 13163353
ethyl 2-chlorooxyethanimidate
CID 87297173
(2-amino-2-iminoethyl) acetate;hydrochloride
CID 172736358

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2-chloroethanimidate?
The IUPAC name of (propan-2-ylideneamino) 2-chloroethanimidate (CID 101425616) is (propan-2-ylideneamino) 2-chloroethanimidate.
What is the SMILES notation for (propan-2-ylideneamino) 2-chloroethanimidate?
The canonical SMILES for (propan-2-ylideneamino) 2-chloroethanimidate is [H]/N=C(\CCl)ON=C(C)C.
What is the InChIKey of (propan-2-ylideneamino) 2-chloroethanimidate?
The InChIKey is WRJBUWYXUQTQHX-FNORWQNLSA-N. The full InChI is InChI=1S/C5H9ClN2O/c1-4(2)8-9-5(7)3-6/h7H,3H2,1-2H3/b7-5+.
What are the key properties of (propan-2-ylideneamino) 2-chloroethanimidate?
(propan-2-ylideneamino) 2-chloroethanimidate has a molecular weight of 148.59 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2-chloroethanimidate is sourced from PubChem (CID 101425616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).