2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide

C14H17ClN2O4 — CID 124595499

IUPAC2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
SMILESCC1(C)C[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2Cl)CCO1
InChIInChI=1S/C14H17ClN2O4/c1-14(2)8-9(6-7-21-14)16-13(18)10-4-3-5-11(12(10)15)17(19)20/h3-5,9H,6-8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyJJSZYPJWPXCEDU-VIFPVBQESA-N
MW312.75 g/mol
LogP2.94
Rot. Bonds3

About 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide

2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide (PubChem CID 124595499) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
PubChem CID124595499
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
SMILESCC1(C)C[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2Cl)CCO1
InChIInChI=1S/C14H17ClN2O4/c1-14(2)8-9(6-7-21-14)16-13(18)10-4-3-5-11(12(10)15)17(19)20/h3-5,9H,6-8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyJJSZYPJWPXCEDU-VIFPVBQESA-N
XLogP2.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.94
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

2-chloro-N-[(4R)-2,2-dimethyloxan-4-yl]-4-methyl-5-nitrobenzamide
CID 125144663
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
CID 102553904
2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
CID 112576423
3-amino-N-(2,2-dimethyloxan-4-yl)-2-methylbenzamide
CID 83027416
2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
CID 115930998
2,2-dimethyl-N-[2-(2-nitrophenyl)ethyl]oxan-4-amine
CID 83033151
3-chloro-N-(2,2-dimethyloxan-4-yl)pyridine-4-carboxamide
CID 113336639
2-amino-N-(2,2-dimethyloxan-4-yl)-5-hydroxybenzamide
CID 107075856

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide (CID 124595499) is 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide is CC1(C)C[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2Cl)CCO1.
What is the InChIKey of 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide?
The InChIKey is JJSZYPJWPXCEDU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(2)8-9(6-7-21-14)16-13(18)10-4-3-5-11(12(10)15)17(19)20/h3-5,9H,6-8H2,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide?
2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 124595499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).