2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide

C13H15ClN2O5 — CID 79037452

IUPAC2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O5/c14-11-7-9(16(19)20)1-2-10(11)12(17)15-8-13(18)3-5-21-6-4-13/h1-2,7,18H,3-6,8H2,(H,15,17)
InChIKeyKWKRUWSIROSZFT-UHFFFAOYSA-N
MW314.72 g/mol
LogP1.52
Rot. Bonds4

About 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide

2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide (PubChem CID 79037452) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
PubChem CID79037452
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O5/c14-11-7-9(16(19)20)1-2-10(11)12(17)15-8-13(18)3-5-21-6-4-13/h1-2,7,18H,3-6,8H2,(H,15,17)
InChIKeyKWKRUWSIROSZFT-UHFFFAOYSA-N
XLogP1.52
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-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

4-amino-2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 81133927
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
CID 55658287
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 71989539
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2,4-dichloro-5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039031
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542903
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]thiophene-3-carboxamide
CID 103712060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide (CID 79037452) is 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide is O=C(NCC1(O)CCOCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide?
The InChIKey is KWKRUWSIROSZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-11-7-9(16(19)20)1-2-10(11)12(17)15-8-13(18)3-5-21-6-4-13/h1-2,7,18H,3-6,8H2,(H,15,17).
What are the key properties of 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide?
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide has a molecular weight of 314.72 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 79037452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).