2-chloro-N,4-dimethyl-5-nitroaniline

C8H9ClN2O2 — CID 118991165

IUPAC2-chloro-N,4-dimethyl-5-nitroaniline
SMILESCNc1cc([N+](=O)[O-])c(C)cc1Cl
InChIInChI=1S/C8H9ClN2O2/c1-5-3-6(9)7(10-2)4-8(5)11(12)13/h3-4,10H,1-2H3
InChIKeyISNFYGVWGPYGHC-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.60
Rot. Bonds2

About 2-chloro-N,4-dimethyl-5-nitroaniline

2-chloro-N,4-dimethyl-5-nitroaniline (PubChem CID 118991165) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-chloro-N,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N,4-dimethyl-5-nitroaniline
PubChem CID118991165
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name2-chloro-N,4-dimethyl-5-nitroaniline
SMILESCNc1cc([N+](=O)[O-])c(C)cc1Cl
InChIInChI=1S/C8H9ClN2O2/c1-5-3-6(9)7(10-2)4-8(5)11(12)13/h3-4,10H,1-2H3
InChIKeyISNFYGVWGPYGHC-UHFFFAOYSA-N
XLogP2.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.60
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

4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline
CID 96566408
CID 59529888
CID 59529888
2-chloro-N,4-dimethyl-6-nitroaniline
CID 21161522
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
2-chloro-3-fluoro-6-methyl-7-nitronaphthalene
CID 21366735
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786
N-(5-chloro-4-methyl-2-nitrophenyl)formamide
CID 168653069
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
5-bromo-N,2-dimethyl-3-nitroaniline
CID 126989702

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,4-dimethyl-5-nitroaniline?
The IUPAC name of 2-chloro-N,4-dimethyl-5-nitroaniline (CID 118991165) is 2-chloro-N,4-dimethyl-5-nitroaniline.
What is the SMILES notation for 2-chloro-N,4-dimethyl-5-nitroaniline?
The canonical SMILES for 2-chloro-N,4-dimethyl-5-nitroaniline is CNc1cc([N+](=O)[O-])c(C)cc1Cl.
What is the InChIKey of 2-chloro-N,4-dimethyl-5-nitroaniline?
The InChIKey is ISNFYGVWGPYGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-5-3-6(9)7(10-2)4-8(5)11(12)13/h3-4,10H,1-2H3.
What are the key properties of 2-chloro-N,4-dimethyl-5-nitroaniline?
2-chloro-N,4-dimethyl-5-nitroaniline has a molecular weight of 200.62 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 118991165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).