ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate

C14H15BrN2O5 — CID 78904452

IUPACethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H15BrN2O5/c1-2-22-13(18)8-16(10-4-5-10)14(19)9-3-6-11(15)12(7-9)17(20)21/h3,6-7,10H,2,4-5,8H2,1H3
InChIKeyNQRDGOSWWMRWMO-UHFFFAOYSA-N
MW371.19 g/mol
LogP2.53
Rot. Bonds6

About ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate

ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate (PubChem CID 78904452) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate
PubChem CID78904452
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Nameethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H15BrN2O5/c1-2-22-13(18)8-16(10-4-5-10)14(19)9-3-6-11(15)12(7-9)17(20)21/h3,6-7,10H,2,4-5,8H2,1H3
InChIKeyNQRDGOSWWMRWMO-UHFFFAOYSA-N
XLogP2.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-amino-3-methylbenzoyl)-cyclopropylamino]acetate
CID 60953815
4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9298751
ethyl 2-[cyclopropyl-(3,4-difluorobenzoyl)amino]acetate
CID 61410094
ethyl 2-[(4-carbamoylbenzoyl)-cyclopropylamino]acetate
CID 47981242
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 8568938
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
ethyl 2-[(3-bromo-5-chlorobenzoyl)-cyclopropylamino]acetate
CID 103826852
ethyl 2-[cyclopropyl-(3-iodobenzoyl)amino]acetate
CID 61400649
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate (CID 78904452) is ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate is CCOC(=O)CN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate?
The InChIKey is NQRDGOSWWMRWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c1-2-22-13(18)8-16(10-4-5-10)14(19)9-3-6-11(15)12(7-9)17(20)21/h3,6-7,10H,2,4-5,8H2,1H3.
What are the key properties of ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate?
ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate has a molecular weight of 371.19 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate is sourced from PubChem (CID 78904452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).