1-nitro-4-[(sulfinoamino)methyl]benzene

C7H8N2O4S — CID 56997161

IUPAC1-nitro-4-[(sulfinoamino)methyl]benzene
SMILESO=[N+]([O-])c1ccc(CNS(=O)O)cc1
InChIInChI=1S/C7H8N2O4S/c10-9(11)7-3-1-6(2-4-7)5-8-14(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeySIPVVIGFYBZCIL-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.82
Rot. Bonds4

About 1-nitro-4-[(sulfinoamino)methyl]benzene

1-nitro-4-[(sulfinoamino)methyl]benzene (PubChem CID 56997161) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 1-nitro-4-[(sulfinoamino)methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(sulfinoamino)methyl]benzene
PubChem CID56997161
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name1-nitro-4-[(sulfinoamino)methyl]benzene
SMILESO=[N+]([O-])c1ccc(CNS(=O)O)cc1
InChIInChI=1S/C7H8N2O4S/c10-9(11)7-3-1-6(2-4-7)5-8-14(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeySIPVVIGFYBZCIL-UHFFFAOYSA-N
XLogP0.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
dideuterio-(4-nitrophenyl)methanol
CID 10241023
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(sulfinoamino)methyl]benzene?
The IUPAC name of 1-nitro-4-[(sulfinoamino)methyl]benzene (CID 56997161) is 1-nitro-4-[(sulfinoamino)methyl]benzene.
What is the SMILES notation for 1-nitro-4-[(sulfinoamino)methyl]benzene?
The canonical SMILES for 1-nitro-4-[(sulfinoamino)methyl]benzene is O=[N+]([O-])c1ccc(CNS(=O)O)cc1.
What is the InChIKey of 1-nitro-4-[(sulfinoamino)methyl]benzene?
The InChIKey is SIPVVIGFYBZCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c10-9(11)7-3-1-6(2-4-7)5-8-14(12)13/h1-4,8H,5H2,(H,12,13).
What are the key properties of 1-nitro-4-[(sulfinoamino)methyl]benzene?
1-nitro-4-[(sulfinoamino)methyl]benzene has a molecular weight of 216.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(sulfinoamino)methyl]benzene is sourced from PubChem (CID 56997161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).