2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide

C15H21N3O8 — CID 175759057

IUPAC2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])c(CC(O)CO)c(C(N)=O)c1CC(O)CO
InChIInChI=1S/C15H21N3O8/c1-17-15(24)10-4-12(18(25)26)11(3-8(22)6-20)13(14(16)23)9(10)2-7(21)5-19/h4,7-8,19-22H,2-3,5-6H2,1H3,(H2,16,23)(H,17,24)
InChIKeyBCVZPOFIEUNUQX-UHFFFAOYSA-N
MW371.35 g/mol
LogP-2.16
Rot. Bonds9

About 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide

2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 175759057) has the molecular formula C15H21N3O8 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
PubChem CID175759057
Molecular FormulaC15H21N3O8
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])c(CC(O)CO)c(C(N)=O)c1CC(O)CO
InChIInChI=1S/C15H21N3O8/c1-17-15(24)10-4-12(18(25)26)11(3-8(22)6-20)13(14(16)23)9(10)2-7(21)5-19/h4,7-8,19-22H,2-3,5-6H2,1H3,(H2,16,23)(H,17,24)
InChIKeyBCVZPOFIEUNUQX-UHFFFAOYSA-N
XLogP-2.16
TPSA196.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide (CID 175759057) is 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide is CNC(=O)c1cc([N+](=O)[O-])c(CC(O)CO)c(C(N)=O)c1CC(O)CO.
What is the InChIKey of 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is BCVZPOFIEUNUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O8/c1-17-15(24)10-4-12(18(25)26)11(3-8(22)6-20)13(14(16)23)9(10)2-7(21)5-19/h4,7-8,19-22H,2-3,5-6H2,1H3,(H2,16,23)(H,17,24).
What are the key properties of 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 371.35 g/mol, XLogP of -2.16, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 175759057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).