methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate

C14H15N3O5 — CID 100700234

IUPACmethyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N(C)Cc2ccoc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-9-10(4-5-22-9)8-16(2)13-12(17(19)20)6-11(7-15-13)14(18)21-3/h4-7H,8H2,1-3H3
InChIKeyPQFSQWUHJBLFJQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.31
Rot. Bonds5

About methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate

methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate (PubChem CID 100700234) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
PubChem CID100700234
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N(C)Cc2ccoc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-9-10(4-5-22-9)8-16(2)13-12(17(19)20)6-11(7-15-13)14(18)21-3/h4-7H,8H2,1-3H3
InChIKeyPQFSQWUHJBLFJQ-UHFFFAOYSA-N
XLogP2.31
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
CID 114403775
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81441318
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
methyl 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 113307008
1-[5-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanol
CID 115964400
3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 86787096
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971

Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate (CID 100700234) is methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(N(C)Cc2ccoc2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate?
The InChIKey is PQFSQWUHJBLFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-9-10(4-5-22-9)8-16(2)13-12(17(19)20)6-11(7-15-13)14(18)21-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate?
methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 100700234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).