3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide

C11H13ClN2O6 — CID 107845619

IUPAC3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
SMILESO=C(NC(CO)(CO)CO)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O6/c12-8-1-7(2-9(3-8)14(19)20)10(18)13-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,13,18)
InChIKeyGHGYCIUZWRFTAW-UHFFFAOYSA-N
MW304.69 g/mol
LogP-0.31
Rot. Bonds6

About 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide

3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide (PubChem CID 107845619) has the molecular formula C11H13ClN2O6 and a molecular weight of 304.69 g/mol. Its IUPAC name is 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
PubChem CID107845619
Molecular FormulaC11H13ClN2O6
Molecular Weight304.69 g/mol
Exact Mass304.05
IUPAC Name3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
SMILESO=C(NC(CO)(CO)CO)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O6/c12-8-1-7(2-9(3-8)14(19)20)10(18)13-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,13,18)
InChIKeyGHGYCIUZWRFTAW-UHFFFAOYSA-N
XLogP-0.31
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 5-0.31
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'}

Analyze 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 30449264
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide (CID 107845619) is 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide is O=C(NC(CO)(CO)CO)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide?
The InChIKey is GHGYCIUZWRFTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6/c12-8-1-7(2-9(3-8)14(19)20)10(18)13-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,13,18).
What are the key properties of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide?
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide has a molecular weight of 304.69 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 107845619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).