2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide

C16H15ClN2O4 — CID 26882969

IUPAC2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O4/c1-10(12-5-3-4-6-15(12)23-2)18-16(20)13-9-11(19(21)22)7-8-14(13)17/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyXDQPWNPANWHHDP-JTQLQIEISA-N
MW334.76 g/mol
LogP3.75
Rot. Bonds5

About 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide

2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide (PubChem CID 26882969) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
PubChem CID26882969
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O4/c1-10(12-5-3-4-6-15(12)23-2)18-16(20)13-9-11(19(21)22)7-8-14(13)17/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyXDQPWNPANWHHDP-JTQLQIEISA-N
XLogP3.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.75
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-[1-(2-methoxyphenyl)ethyl]-5-methylsulfonylbenzamide
CID 78771753
2-(2-chloro-4-nitrophenoxy)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18192310
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-chloro-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883056
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 100677066
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,4,5-trimethoxybenzamide
CID 26907645
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
2-amino-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81390777

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide (CID 26882969) is 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide is COc1ccccc1[C@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is XDQPWNPANWHHDP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-10(12-5-3-4-6-15(12)23-2)18-16(20)13-9-11(19(21)22)7-8-14(13)17/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide?
2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 334.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 26882969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).