methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C16H18N4O4 — CID 14457530

IUPACmethyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2c(ncn2Cc2ccc([N+](=O)[O-])c(C)c2)CN1
InChIInChI=1S/C16H18N4O4/c1-10-5-11(3-4-14(10)20(22)23)8-19-9-18-13-7-17-12(6-15(13)19)16(21)24-2/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyGHEDTCDHGZWIQL-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.34
Rot. Bonds4

About methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 14457530) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID14457530
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namemethyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2c(ncn2Cc2ccc([N+](=O)[O-])c(C)c2)CN1
InChIInChI=1S/C16H18N4O4/c1-10-5-11(3-4-14(10)20(22)23)8-19-9-18-13-7-17-12(6-15(13)19)16(21)24-2/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyGHEDTCDHGZWIQL-UHFFFAOYSA-N
XLogP1.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 14457530) is methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1Cc2c(ncn2Cc2ccc([N+](=O)[O-])c(C)c2)CN1.
What is the InChIKey of methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is GHEDTCDHGZWIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10-5-11(3-4-14(10)20(22)23)8-19-9-18-13-7-17-12(6-15(13)19)16(21)24-2/h3-5,9,12,17H,6-8H2,1-2H3.
What are the key properties of methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 14457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).