2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide

C16H17N3O5 — CID 168593792

IUPAC2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NCC(O)CO
InChIInChI=1S/C16H17N3O5/c20-10-13(21)9-17-15-7-6-12(19(23)24)8-14(15)16(22)18-11-4-2-1-3-5-11/h1-8,13,17,20-21H,9-10H2,(H,18,22)
InChIKeyDEHWZVWAJPRSAB-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.61
Rot. Bonds7

About 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide

2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide (PubChem CID 168593792) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide
PubChem CID168593792
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NCC(O)CO
InChIInChI=1S/C16H17N3O5/c20-10-13(21)9-17-15-7-6-12(19(23)24)8-14(15)16(22)18-11-4-2-1-3-5-11/h1-8,13,17,20-21H,9-10H2,(H,18,22)
InChIKeyDEHWZVWAJPRSAB-UHFFFAOYSA-N
XLogP1.61
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.61
H-Bond Donors ≤ 54
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

2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
N'-(2-anilinoacetyl)-2-(methylamino)-5-nitrobenzohydrazide
CID 154759918
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-hydrazinyl-N-(4-methylphenyl)-5-nitrobenzamide
CID 62241799
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 133375805
3-chloro-2-hydroxy-5-nitro-N-phenylbenzamide
CID 57352159
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide (CID 168593792) is 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide is O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide?
The InChIKey is DEHWZVWAJPRSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-10-13(21)9-17-15-7-6-12(19(23)24)8-14(15)16(22)18-11-4-2-1-3-5-11/h1-8,13,17,20-21H,9-10H2,(H,18,22).
What are the key properties of 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide?
2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide has a molecular weight of 331.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide is sourced from PubChem (CID 168593792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).