5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline

C14H13ClN2O2 — CID 7282605

IUPAC5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
SMILESC[C@@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13ClN2O2/c1-10(11-5-3-2-4-6-11)16-13-9-12(15)7-8-14(13)17(18)19/h2-10,16H,1H3/t10-/m1/s1
InChIKeyDFVLXAXLUYTDNQ-SNVBAGLBSA-N
MW276.72 g/mol
LogP4.42
Rot. Bonds4

About 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline

5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline (PubChem CID 7282605) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
PubChem CID7282605
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
SMILESC[C@@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13ClN2O2/c1-10(11-5-3-2-4-6-11)16-13-9-12(15)7-8-14(13)17(18)19/h2-10,16H,1H3/t10-/m1/s1
InChIKeyDFVLXAXLUYTDNQ-SNVBAGLBSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
CID 2989328
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
2,4-dichloro-N-(1-phenylethyl)aniline
CID 43082155
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The IUPAC name of 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline (CID 7282605) is 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The canonical SMILES for 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline is C[C@@H](Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The InChIKey is DFVLXAXLUYTDNQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10(11-5-3-2-4-6-11)16-13-9-12(15)7-8-14(13)17(18)19/h2-10,16H,1H3/t10-/m1/s1.
What are the key properties of 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline?
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline has a molecular weight of 276.72 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline is sourced from PubChem (CID 7282605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).