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

C14H14N2O5 — CID 104586002

IUPACmethyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c1-20-14(17)11-6-12(21-9-11)8-15-7-10-4-2-3-5-13(10)16(18)19/h2-6,9,15H,7-8H2,1H3
InChIKeyAXVZUMJLPANQNV-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.26
Rot. Bonds6

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

methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate (PubChem CID 104586002) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate
PubChem CID104586002
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c1-20-14(17)11-6-12(21-9-11)8-15-7-10-4-2-3-5-13(10)16(18)19/h2-6,9,15H,7-8H2,1H3
InChIKeyAXVZUMJLPANQNV-UHFFFAOYSA-N
XLogP2.26
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.26
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

5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607472
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
methyl 5-[(2-pyridin-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585947
methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate
CID 104585915
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate (CID 104586002) is methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate?
The InChIKey is AXVZUMJLPANQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-20-14(17)11-6-12(21-9-11)8-15-7-10-4-2-3-5-13(10)16(18)19/h2-6,9,15H,7-8H2,1H3.
What are the key properties of methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate?
methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104586002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).