4,5-dichloro-N-methyl-2-nitroaniline;methanamine

C8H11Cl2N3O2 — CID 159967035

IUPAC4,5-dichloro-N-methyl-2-nitroaniline;methanamine
SMILESCN.CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6Cl2N2O2.CH5N/c1-10-6-2-4(8)5(9)3-7(6)11(12)13;1-2/h2-3,10H,1H3;2H2,1H3
InChIKeyOEBHJWXPZSFVNS-UHFFFAOYSA-N
MW252.10 g/mol
LogP2.52
Rot. Bonds2

About 4,5-dichloro-N-methyl-2-nitroaniline;methanamine

4,5-dichloro-N-methyl-2-nitroaniline;methanamine (PubChem CID 159967035) has the molecular formula C8H11Cl2N3O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 4,5-dichloro-N-methyl-2-nitroaniline;methanamine.

Molecular Properties

Compound Name4,5-dichloro-N-methyl-2-nitroaniline;methanamine
PubChem CID159967035
Molecular FormulaC8H11Cl2N3O2
Molecular Weight252.10 g/mol
Exact Mass251.02
IUPAC Name4,5-dichloro-N-methyl-2-nitroaniline;methanamine
SMILESCN.CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6Cl2N2O2.CH5N/c1-10-6-2-4(8)5(9)3-7(6)11(12)13;1-2/h2-3,10H,1H3;2H2,1H3
InChIKeyOEBHJWXPZSFVNS-UHFFFAOYSA-N
XLogP2.52
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
CID 141488652
CID 59529888
CID 59529888
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
2-chloro-N,4-dimethyl-5-nitroaniline
CID 118991165
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628
1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide
CID 43834847
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-methyl-2-nitroaniline;methanamine?
The IUPAC name of 4,5-dichloro-N-methyl-2-nitroaniline;methanamine (CID 159967035) is 4,5-dichloro-N-methyl-2-nitroaniline;methanamine.
What is the SMILES notation for 4,5-dichloro-N-methyl-2-nitroaniline;methanamine?
The canonical SMILES for 4,5-dichloro-N-methyl-2-nitroaniline;methanamine is CN.CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dichloro-N-methyl-2-nitroaniline;methanamine?
The InChIKey is OEBHJWXPZSFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2.CH5N/c1-10-6-2-4(8)5(9)3-7(6)11(12)13;1-2/h2-3,10H,1H3;2H2,1H3.
What are the key properties of 4,5-dichloro-N-methyl-2-nitroaniline;methanamine?
4,5-dichloro-N-methyl-2-nitroaniline;methanamine has a molecular weight of 252.10 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-methyl-2-nitroaniline;methanamine is sourced from PubChem (CID 159967035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).