3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide

C14H17ClN2O4 — CID 103873347

IUPAC3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c1-9(10-4-6-21-7-5-10)16-14(18)11-2-3-13(17(19)20)12(15)8-11/h2-3,8-10H,4-7H2,1H3,(H,16,18)
InChIKeyRWIDVWOOPBPZEM-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.79
Rot. Bonds4

About 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide

3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide (PubChem CID 103873347) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
PubChem CID103873347
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c1-9(10-4-6-21-7-5-10)16-14(18)11-2-3-13(17(19)20)12(15)8-11/h2-3,8-10H,4-7H2,1H3,(H,16,18)
InChIKeyRWIDVWOOPBPZEM-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99577391
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
3-chloro-N-(2-cyclopropylpropyl)-4-nitrobenzamide
CID 115868875
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337
3-chloro-N-(1-cyclopropylethyl)-4-hydroxybenzamide
CID 42919481
3-amino-4-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103812285
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
CID 70432634
6-chloro-N-[1-(oxan-4-yl)ethyl]pyridine-3-carboxamide
CID 103769200

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide (CID 103873347) is 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide is CC(NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C1CCOCC1.
What is the InChIKey of 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide?
The InChIKey is RWIDVWOOPBPZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9(10-4-6-21-7-5-10)16-14(18)11-2-3-13(17(19)20)12(15)8-11/h2-3,8-10H,4-7H2,1H3,(H,16,18).
What are the key properties of 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide?
3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide has a molecular weight of 312.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide is sourced from PubChem (CID 103873347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).