1-nitro-4-propyl-2-(sulfinatoamino)benzene

C9H11N2O4S- — CID 57104002

IUPAC1-nitro-4-propyl-2-(sulfinatoamino)benzene
SMILESCCCc1ccc([N+](=O)[O-])c(NS(=O)[O-])c1
InChIInChI=1S/C9H12N2O4S/c1-2-3-7-4-5-9(11(12)13)8(6-7)10-16(14)15/h4-6,10H,2-3H2,1H3,(H,14,15)/p-1
InChIKeyHVRDKRIWNGUWSX-UHFFFAOYSA-M
MW243.26 g/mol
LogP1.75
Rot. Bonds5

About 1-nitro-4-propyl-2-(sulfinatoamino)benzene

1-nitro-4-propyl-2-(sulfinatoamino)benzene (PubChem CID 57104002) has the molecular formula C9H11N2O4S- and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-nitro-4-propyl-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-nitro-4-propyl-2-(sulfinatoamino)benzene
PubChem CID57104002
Molecular FormulaC9H11N2O4S-
Molecular Weight243.26 g/mol
Exact Mass243.04
IUPAC Name1-nitro-4-propyl-2-(sulfinatoamino)benzene
SMILESCCCc1ccc([N+](=O)[O-])c(NS(=O)[O-])c1
InChIInChI=1S/C9H12N2O4S/c1-2-3-7-4-5-9(11(12)13)8(6-7)10-16(14)15/h4-6,10H,2-3H2,1H3,(H,14,15)/p-1
InChIKeyHVRDKRIWNGUWSX-UHFFFAOYSA-M
XLogP1.75
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

2,4-dibutyl-1-nitrobenzene
CID 11207075
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
CID 54538994
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
ethane;1-nitro-4-propylbenzene
CID 123575523
N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine
CID 57072672
2-chloro-4-ethyl-1-(sulfinatoamino)benzene
CID 57300264
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
CID 102985036
5-fluoro-2-nitro-N-propylaniline
CID 50987928
1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
CID 80583184
6-chloro-3-nitro-2-(4-propylphenyl)pyridine
CID 79078917

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propyl-2-(sulfinatoamino)benzene?
The IUPAC name of 1-nitro-4-propyl-2-(sulfinatoamino)benzene (CID 57104002) is 1-nitro-4-propyl-2-(sulfinatoamino)benzene.
What is the SMILES notation for 1-nitro-4-propyl-2-(sulfinatoamino)benzene?
The canonical SMILES for 1-nitro-4-propyl-2-(sulfinatoamino)benzene is CCCc1ccc([N+](=O)[O-])c(NS(=O)[O-])c1.
What is the InChIKey of 1-nitro-4-propyl-2-(sulfinatoamino)benzene?
The InChIKey is HVRDKRIWNGUWSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2O4S/c1-2-3-7-4-5-9(11(12)13)8(6-7)10-16(14)15/h4-6,10H,2-3H2,1H3,(H,14,15)/p-1.
What are the key properties of 1-nitro-4-propyl-2-(sulfinatoamino)benzene?
1-nitro-4-propyl-2-(sulfinatoamino)benzene has a molecular weight of 243.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propyl-2-(sulfinatoamino)benzene is sourced from PubChem (CID 57104002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).