4-benzoyl-1-nitro-2-(sulfinoamino)benzene

C13H10N2O5S — CID 57005348

IUPAC4-benzoyl-1-nitro-2-(sulfinoamino)benzene
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])c(NS(=O)O)c1
InChIInChI=1S/C13H10N2O5S/c16-13(9-4-2-1-3-5-9)10-6-7-12(15(17)18)11(8-10)14-21(19)20/h1-8,14H,(H,19,20)
InChIKeyWVNYVVKBPCQBIG-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.37
Rot. Bonds5

About 4-benzoyl-1-nitro-2-(sulfinoamino)benzene

4-benzoyl-1-nitro-2-(sulfinoamino)benzene (PubChem CID 57005348) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-benzoyl-1-nitro-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name4-benzoyl-1-nitro-2-(sulfinoamino)benzene
PubChem CID57005348
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name4-benzoyl-1-nitro-2-(sulfinoamino)benzene
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])c(NS(=O)O)c1
InChIInChI=1S/C13H10N2O5S/c16-13(9-4-2-1-3-5-9)10-6-7-12(15(17)18)11(8-10)14-21(19)20/h1-8,14H,(H,19,20)
InChIKeyWVNYVVKBPCQBIG-UHFFFAOYSA-N
XLogP2.37
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.37
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
1-benzoyl-2-(sulfinoamino)benzene
CID 23299444
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
CID 158533600
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-nitro-2-(sulfinoamino)benzene?
The IUPAC name of 4-benzoyl-1-nitro-2-(sulfinoamino)benzene (CID 57005348) is 4-benzoyl-1-nitro-2-(sulfinoamino)benzene.
What is the SMILES notation for 4-benzoyl-1-nitro-2-(sulfinoamino)benzene?
The canonical SMILES for 4-benzoyl-1-nitro-2-(sulfinoamino)benzene is O=C(c1ccccc1)c1ccc([N+](=O)[O-])c(NS(=O)O)c1.
What is the InChIKey of 4-benzoyl-1-nitro-2-(sulfinoamino)benzene?
The InChIKey is WVNYVVKBPCQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-13(9-4-2-1-3-5-9)10-6-7-12(15(17)18)11(8-10)14-21(19)20/h1-8,14H,(H,19,20).
What are the key properties of 4-benzoyl-1-nitro-2-(sulfinoamino)benzene?
4-benzoyl-1-nitro-2-(sulfinoamino)benzene has a molecular weight of 306.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-nitro-2-(sulfinoamino)benzene is sourced from PubChem (CID 57005348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).