methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate

C13H15ClN2O5 — CID 78994174

IUPACmethyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c1-15(5-3-4-12(17)21-2)13(18)9-6-10(14)8-11(7-9)16(19)20/h6-8H,3-5H2,1-2H3
InChIKeyADSMOLOANJIVND-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate

methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate (PubChem CID 78994174) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
PubChem CID78994174
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c1-15(5-3-4-12(17)21-2)13(18)9-6-10(14)8-11(7-9)16(19)20/h6-8H,3-5H2,1-2H3
InChIKeyADSMOLOANJIVND-UHFFFAOYSA-N
XLogP2.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.27
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'}

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Related Compounds

N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate
CID 103803627
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
CID 107206206
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
N-(3-bromopropyl)-3,5-dichloro-N-methylbenzamide
CID 106441473
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
CID 103858616
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate (CID 78994174) is methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate?
The InChIKey is ADSMOLOANJIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-15(5-3-4-12(17)21-2)13(18)9-6-10(14)8-11(7-9)16(19)20/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate?
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate has a molecular weight of 314.73 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate is sourced from PubChem (CID 78994174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).