N-chloro-5-methyl-2-nitroaniline

C7H7ClN2O2 — CID 13272651

IUPACN-chloro-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCl)c1
InChIInChI=1S/C7H7ClN2O2/c1-5-2-3-7(10(11)12)6(4-5)9-8/h2-4,9H,1H3
InChIKeyVHQXDGRHNHMDFL-UHFFFAOYSA-N
MW186.60 g/mol
LogP2.47
Rot. Bonds2

About N-chloro-5-methyl-2-nitroaniline

N-chloro-5-methyl-2-nitroaniline (PubChem CID 13272651) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is N-chloro-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-chloro-5-methyl-2-nitroaniline
PubChem CID13272651
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC NameN-chloro-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCl)c1
InChIInChI=1S/C7H7ClN2O2/c1-5-2-3-7(10(11)12)6(4-5)9-8/h2-4,9H,1H3
InChIKeyVHQXDGRHNHMDFL-UHFFFAOYSA-N
XLogP2.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine
CID 101077307
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
5-methyl-2-nitro-N-octylaniline
CID 115568902
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716

Frequently Asked Questions

What is the IUPAC name of N-chloro-5-methyl-2-nitroaniline?
The IUPAC name of N-chloro-5-methyl-2-nitroaniline (CID 13272651) is N-chloro-5-methyl-2-nitroaniline.
What is the SMILES notation for N-chloro-5-methyl-2-nitroaniline?
The canonical SMILES for N-chloro-5-methyl-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NCl)c1.
What is the InChIKey of N-chloro-5-methyl-2-nitroaniline?
The InChIKey is VHQXDGRHNHMDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-5-2-3-7(10(11)12)6(4-5)9-8/h2-4,9H,1H3.
What are the key properties of N-chloro-5-methyl-2-nitroaniline?
N-chloro-5-methyl-2-nitroaniline has a molecular weight of 186.60 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-5-methyl-2-nitroaniline is sourced from PubChem (CID 13272651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).