3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide

C13H15ClN2O5 — CID 104630621

IUPAC3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
SMILESO=C(NC1(CO)CCOCC1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c14-10-5-9(6-11(7-10)16(19)20)12(18)15-13(8-17)1-3-21-4-2-13/h5-7,17H,1-4,8H2,(H,15,18)
InChIKeyJHESCFIXOXDTCU-UHFFFAOYSA-N
MW314.72 g/mol
LogP1.52
Rot. Bonds4

About 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide

3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide (PubChem CID 104630621) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
PubChem CID104630621
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
SMILESO=C(NC1(CO)CCOCC1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c14-10-5-9(6-11(7-10)16(19)20)12(18)15-13(8-17)1-3-21-4-2-13/h5-7,17H,1-4,8H2,(H,15,18)
InChIKeyJHESCFIXOXDTCU-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'}

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Related Compounds

2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
CID 106297438
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzamide
CID 103954122
N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide
CID 60573341
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
4-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 104630550
5-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyrazine-2-carboxamide
CID 114170033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide (CID 104630621) is 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide is O=C(NC1(CO)CCOCC1)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide?
The InChIKey is JHESCFIXOXDTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-10-5-9(6-11(7-10)16(19)20)12(18)15-13(8-17)1-3-21-4-2-13/h5-7,17H,1-4,8H2,(H,15,18).
What are the key properties of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide?
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-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 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide is sourced from PubChem (CID 104630621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).