3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide

C12H14ClN3O4 — CID 115323738

IUPAC3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
SMILESO=C(NCC1CNCCO1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O4/c13-9-3-8(4-10(5-9)16(18)19)12(17)15-7-11-6-14-1-2-20-11/h3-5,11,14H,1-2,6-7H2,(H,15,17)
InChIKeyDKORQHHWIIZFMI-UHFFFAOYSA-N
MW299.71 g/mol
LogP0.97
Rot. Bonds4

About 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide

3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide (PubChem CID 115323738) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
PubChem CID115323738
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
SMILESO=C(NCC1CNCCO1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O4/c13-9-3-8(4-10(5-9)16(18)19)12(17)15-7-11-6-14-1-2-20-11/h3-5,11,14H,1-2,6-7H2,(H,15,17)
InChIKeyDKORQHHWIIZFMI-UHFFFAOYSA-N
XLogP0.97
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 50.97
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'}

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Related Compounds

2,3-dichloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
CID 107192102
N-(morpholin-2-ylmethyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 115323770
5-chloro-2-hydroxy-N-(morpholin-2-ylmethyl)benzamide
CID 115323836
4-chloro-2-methyl-N-(morpholin-2-ylmethyl)benzamide
CID 114028076
N-(morpholin-2-ylmethyl)pyrimidine-5-carboxamide
CID 102922356
2,6-dichloro-N-(morpholin-2-ylmethyl)benzamide
CID 113287074
4-chloro-2,5-difluoro-N-(morpholin-2-ylmethyl)benzamide
CID 82772508
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N-(morpholin-2-ylmethyl)pyridazine-4-carboxamide
CID 104671734
3-fluoro-4-methyl-N-(morpholin-2-ylmethyl)benzamide
CID 43603078
3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971787
3-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892059

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide (CID 115323738) is 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide is O=C(NCC1CNCCO1)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide?
The InChIKey is DKORQHHWIIZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-9-3-8(4-10(5-9)16(18)19)12(17)15-7-11-6-14-1-2-20-11/h3-5,11,14H,1-2,6-7H2,(H,15,17).
What are the key properties of 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide?
3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide has a molecular weight of 299.71 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide is sourced from PubChem (CID 115323738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).