methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate

C14H14N2O5 — CID 43788035

IUPACmethyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H14N2O5/c1-9-7-10(14(17)20-2)3-5-12(9)15-8-11-4-6-13(21-11)16(18)19/h3-7,15H,8H2,1-2H3
InChIKeyWHEAVKFRCVNGKF-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate

methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate (PubChem CID 43788035) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
PubChem CID43788035
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H14N2O5/c1-9-7-10(14(17)20-2)3-5-12(9)15-8-11-4-6-13(21-11)16(18)19/h3-7,15H,8H2,1-2H3
InChIKeyWHEAVKFRCVNGKF-UHFFFAOYSA-N
XLogP2.89
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.89
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 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 24662260
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
2-methoxy-5-methyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43761092
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate (CID 43788035) is methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate?
The InChIKey is WHEAVKFRCVNGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-9-7-10(14(17)20-2)3-5-12(9)15-8-11-4-6-13(21-11)16(18)19/h3-7,15H,8H2,1-2H3.
What are the key properties of methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate?
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate has a molecular weight of 290.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 43788035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).