2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate

C14H15BrClNO3 — CID 174483377

IUPAC2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate
SMILESO=C(OCCBr)c1cc(Cl)ccc1CNC(=O)C1CC1
InChIInChI=1S/C14H15BrClNO3/c15-5-6-20-14(19)12-7-11(16)4-3-10(12)8-17-13(18)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
InChIKeyWQHORPQJGWPCNC-UHFFFAOYSA-N
MW360.64 g/mol
LogP2.92
Rot. Bonds6

About 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate

2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate (PubChem CID 174483377) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate.

Molecular Properties

Compound Name2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate
PubChem CID174483377
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate
SMILESO=C(OCCBr)c1cc(Cl)ccc1CNC(=O)C1CC1
InChIInChI=1S/C14H15BrClNO3/c15-5-6-20-14(19)12-7-11(16)4-3-10(12)8-17-13(18)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
InChIKeyWQHORPQJGWPCNC-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
N-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 115159517
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
(3R)-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 94705337
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 171622043
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119263512
3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride
CID 87302947
4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide
CID 166158842
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate?
The IUPAC name of 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate (CID 174483377) is 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate.
What is the SMILES notation for 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate?
The canonical SMILES for 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate is O=C(OCCBr)c1cc(Cl)ccc1CNC(=O)C1CC1.
What is the InChIKey of 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate?
The InChIKey is WQHORPQJGWPCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/c15-5-6-20-14(19)12-7-11(16)4-3-10(12)8-17-13(18)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate?
2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate has a molecular weight of 360.64 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 5-chloro-2-[(cyclopropanecarbonylamino)methyl]benzoate is sourced from PubChem (CID 174483377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).