methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate

C13H11ClN2O5 — CID 43779971

IUPACmethyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11ClN2O5/c1-20-13(17)10-6-8(14)2-4-11(10)15-7-9-3-5-12(21-9)16(18)19/h2-6,15H,7H2,1H3
InChIKeyJKYXGUDJHBPFFG-UHFFFAOYSA-N
MW310.69 g/mol
LogP3.24
Rot. Bonds5

About methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate

methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate (PubChem CID 43779971) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
PubChem CID43779971
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Namemethyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11ClN2O5/c1-20-13(17)10-6-8(14)2-4-11(10)15-7-9-3-5-12(21-9)16(18)19/h2-6,15H,7H2,1H3
InChIKeyJKYXGUDJHBPFFG-UHFFFAOYSA-N
XLogP3.24
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 2-[(5-chlorofuran-2-yl)methylamino]-5-fluorobenzoate
CID 60780928
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43780351
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
N-[4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]phenyl]acetamide
CID 43778935
2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 103412105
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate?
The IUPAC name of methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate (CID 43779971) is methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate is COC(=O)c1cc(Cl)ccc1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate?
The InChIKey is JKYXGUDJHBPFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c1-20-13(17)10-6-8(14)2-4-11(10)15-7-9-3-5-12(21-9)16(18)19/h2-6,15H,7H2,1H3.
What are the key properties of methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate?
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate has a molecular weight of 310.69 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 43779971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).