3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide

C12H16N2O7 — CID 18429365

IUPAC3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
SMILESO=C(NCC(O)CO)c1cc(C(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7/c15-5-10(17)4-13-12(19)8-1-7(11(18)6-16)2-9(3-8)14(20)21/h1-3,10-11,15-18H,4-6H2,(H,13,19)
InChIKeyBTZPMOKLVIGIFN-UHFFFAOYSA-N
MW300.27 g/mol
LogP-1.30
Rot. Bonds7

About 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide

3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide (PubChem CID 18429365) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
PubChem CID18429365
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
SMILESO=C(NCC(O)CO)c1cc(C(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7/c15-5-10(17)4-13-12(19)8-1-7(11(18)6-16)2-9(3-8)14(20)21/h1-3,10-11,15-18H,4-6H2,(H,13,19)
InChIKeyBTZPMOKLVIGIFN-UHFFFAOYSA-N
XLogP-1.30
TPSA153.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
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

N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
5-acetyl-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
CID 153358046
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
5-acetyl-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;ethane
CID 153358045

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
The IUPAC name of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide (CID 18429365) is 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
The canonical SMILES for 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide is O=C(NCC(O)CO)c1cc(C(O)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
The InChIKey is BTZPMOKLVIGIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c15-5-10(17)4-13-12(19)8-1-7(11(18)6-16)2-9(3-8)14(20)21/h1-3,10-11,15-18H,4-6H2,(H,13,19).
What are the key properties of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide has a molecular weight of 300.27 g/mol, XLogP of -1.30, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-5-nitrobenzamide is sourced from PubChem (CID 18429365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).