methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate

C15H15ClN2O5 — CID 18150303

IUPACmethyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN2O5/c1-17(9-14-12(5-6-23-14)15(19)22-2)8-10-7-11(18(20)21)3-4-13(10)16/h3-7H,8-9H2,1-2H3
InChIKeyUYJZYUDANYYXMT-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.26
Rot. Bonds6

About methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate

methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate (PubChem CID 18150303) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate
PubChem CID18150303
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Namemethyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN2O5/c1-17(9-14-12(5-6-23-14)15(19)22-2)8-10-7-11(18(20)21)3-4-13(10)16/h3-7H,8-9H2,1-2H3
InChIKeyUYJZYUDANYYXMT-UHFFFAOYSA-N
XLogP3.26
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
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

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 71866107
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate (CID 18150303) is methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN(C)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate?
The InChIKey is UYJZYUDANYYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-17(9-14-12(5-6-23-14)15(19)22-2)8-10-7-11(18(20)21)3-4-13(10)16/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate?
methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate has a molecular weight of 338.75 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]furan-3-carboxylate is sourced from PubChem (CID 18150303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).