ethyl 5-chloro-2-propoxybenzenecarboximidate

C12H16ClNO2 — CID 21250762

IUPACethyl 5-chloro-2-propoxybenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(Cl)ccc1OCCC
InChIInChI=1S/C12H16ClNO2/c1-3-7-16-11-6-5-9(13)8-10(11)12(14)15-4-2/h5-6,8,14H,3-4,7H2,1-2H3/b14-12-
InChIKeyCBKRMJVTRXHDDP-OWBHPGMISA-N
MW241.72 g/mol
LogP3.49
Rot. Bonds5

About ethyl 5-chloro-2-propoxybenzenecarboximidate

ethyl 5-chloro-2-propoxybenzenecarboximidate (PubChem CID 21250762) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 5-chloro-2-propoxybenzenecarboximidate.

Molecular Properties

Compound Nameethyl 5-chloro-2-propoxybenzenecarboximidate
PubChem CID21250762
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 5-chloro-2-propoxybenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(Cl)ccc1OCCC
InChIInChI=1S/C12H16ClNO2/c1-3-7-16-11-6-5-9(13)8-10(11)12(14)15-4-2/h5-6,8,14H,3-4,7H2,1-2H3/b14-12-
InChIKeyCBKRMJVTRXHDDP-OWBHPGMISA-N
XLogP3.49
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(5-chloro-2-ethoxybenzylidene)hydrazinecarboxamide
CID 9557943
5-(5-Chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 701063
4-(4-Chloro-2-methylphenoxy)butanamide
CID 2287730
1-(2-Bromoethoxy)-4-chloro-2-methylbenzene
CID 24707923
(5-Chloro-2-prop-2-ynyloxyphenyl)(hydroxyimino)methane
CID 6898091
1-[(E)-1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]ethylideneamino]guanidine
CID 16728643
5-Chloro-2-ethoxybenzaldehyde oxime
CID 6898186
2-(4-Chloro-2-methylphenoxy)acetamide
CID 81888
5-Chloro-2-[(2-chlorobenzyl)oxy]benzaldehyde oxime
CID 6898137
1-[(Z)-1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]ethylideneamino]guanidine
CID 16728642
2-(4-Chloro-2-methylphenoxy)propanenitrile
CID 60644249
(2R)-2-(4-chloro-2-methylphenoxy)propanenitrile
CID 138683295

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-propoxybenzenecarboximidate?
The IUPAC name of ethyl 5-chloro-2-propoxybenzenecarboximidate (CID 21250762) is ethyl 5-chloro-2-propoxybenzenecarboximidate.
What is the SMILES notation for ethyl 5-chloro-2-propoxybenzenecarboximidate?
The canonical SMILES for ethyl 5-chloro-2-propoxybenzenecarboximidate is [H]/N=C(\OCC)c1cc(Cl)ccc1OCCC.
What is the InChIKey of ethyl 5-chloro-2-propoxybenzenecarboximidate?
The InChIKey is CBKRMJVTRXHDDP-OWBHPGMISA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-7-16-11-6-5-9(13)8-10(11)12(14)15-4-2/h5-6,8,14H,3-4,7H2,1-2H3/b14-12-.
What are the key properties of ethyl 5-chloro-2-propoxybenzenecarboximidate?
ethyl 5-chloro-2-propoxybenzenecarboximidate has a molecular weight of 241.72 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-propoxybenzenecarboximidate is sourced from PubChem (CID 21250762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).