1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide

C15H19N3O7 — CID 169352877

IUPAC1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide
SMILESO=C=Nc1cc(C(=O)NCC(O)CO)cc(C(=O)NCC(O)CO)c1
InChIInChI=1S/C15H19N3O7/c19-6-12(22)4-16-14(24)9-1-10(3-11(2-9)18-8-21)15(25)17-5-13(23)7-20/h1-3,12-13,19-20,22-23H,4-7H2,(H,16,24)(H,17,25)
InChIKeySEMPUZSISHLMST-UHFFFAOYSA-N
MW353.33 g/mol
LogP-2.18
Rot. Bonds9

About 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide

1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide (PubChem CID 169352877) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide
PubChem CID169352877
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide
SMILESO=C=Nc1cc(C(=O)NCC(O)CO)cc(C(=O)NCC(O)CO)c1
InChIInChI=1S/C15H19N3O7/c19-6-12(22)4-16-14(24)9-1-10(3-11(2-9)18-8-21)15(25)17-5-13(23)7-20/h1-3,12-13,19-20,22-23H,4-7H2,(H,16,24)(H,17,25)
InChIKeySEMPUZSISHLMST-UHFFFAOYSA-N
XLogP-2.18
TPSA168.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
CID 153358046
5-acetyl-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;ethane
CID 153358045
5-amino-3-N-[(2S)-2,3-dihydroxypropyl]benzene-1,3-dicarboxamide
CID 86337510
N-(2,3-dihydroxypropyl)-2-hydroxy-6-oxo-1H-pyridine-4-carboxamide
CID 66177293
N-(2,3-dihydroxypropyl)pyridine-4-carboxamide
CID 66176252
N-(2,3-dihydroxypropyl)-5-methylfuran-3-carboxamide
CID 114821790
N-(2,3-dihydroxypropyl)-3,4-difluorobenzamide
CID 66176013
N-[(2S)-2,3-dihydroxypropyl]-3-methylbenzamide
CID 40653428
3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 18429365
6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
CID 167019978
N-[(2S)-2,3-dihydroxypropyl]-3-propan-2-ylbenzamide
CID 172511882
methyl 3-isocyanato-5-(methylcarbamoyl)benzoate
CID 54074344

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide (CID 169352877) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide is O=C=Nc1cc(C(=O)NCC(O)CO)cc(C(=O)NCC(O)CO)c1.
What is the InChIKey of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide?
The InChIKey is SEMPUZSISHLMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7/c19-6-12(22)4-16-14(24)9-1-10(3-11(2-9)18-8-21)15(25)17-5-13(23)7-20/h1-3,12-13,19-20,22-23H,4-7H2,(H,16,24)(H,17,25).
What are the key properties of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide?
1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide has a molecular weight of 353.33 g/mol, XLogP of -2.18, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide is sourced from PubChem (CID 169352877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).