1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene

C8H8ClN2O4S- — CID 56992305

IUPAC1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)S(=O)[O-]
InChIInChI=1S/C8H9ClN2O4S/c1-5-3-8(11(12)13)6(9)4-7(5)10(2)16(14)15/h3-4H,1-2H3,(H,14,15)/p-1
InChIKeyAKHFZWLCTAUPFD-UHFFFAOYSA-M
MW263.68 g/mol
LogP1.79
Rot. Bonds3

About 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene

1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene (PubChem CID 56992305) has the molecular formula C8H8ClN2O4S- and a molecular weight of 263.68 g/mol. Its IUPAC name is 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
PubChem CID56992305
Molecular FormulaC8H8ClN2O4S-
Molecular Weight263.68 g/mol
Exact Mass262.99
IUPAC Name1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)S(=O)[O-]
InChIInChI=1S/C8H9ClN2O4S/c1-5-3-8(11(12)13)6(9)4-7(5)10(2)16(14)15/h3-4H,1-2H3,(H,14,15)/p-1
InChIKeyAKHFZWLCTAUPFD-UHFFFAOYSA-M
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.79
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
CID 165450357
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
CID 115555471
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
CID 115556138
5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline
CID 115556156
2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
CID 115555395
1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
CID 115556380

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene?
The IUPAC name of 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene (CID 56992305) is 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene is Cc1cc([N+](=O)[O-])c(Cl)cc1N(C)S(=O)[O-].
What is the InChIKey of 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene?
The InChIKey is AKHFZWLCTAUPFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9ClN2O4S/c1-5-3-8(11(12)13)6(9)4-7(5)10(2)16(14)15/h3-4H,1-2H3,(H,14,15)/p-1.
What are the key properties of 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene?
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene has a molecular weight of 263.68 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene is sourced from PubChem (CID 56992305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).