1-nitro-4-(phosphorosooxymethyl)benzene

C7H6NO4P — CID 58371231

IUPAC1-nitro-4-(phosphorosooxymethyl)benzene
SMILESO=POCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H6NO4P/c9-8(10)7-3-1-6(2-4-7)5-12-13-11/h1-4H,5H2
InChIKeyOCXMVLMUSOGXNL-UHFFFAOYSA-N
MW199.10 g/mol
LogP2.32
Rot. Bonds4

About 1-nitro-4-(phosphorosooxymethyl)benzene

1-nitro-4-(phosphorosooxymethyl)benzene (PubChem CID 58371231) has the molecular formula C7H6NO4P and a molecular weight of 199.10 g/mol. Its IUPAC name is 1-nitro-4-(phosphorosooxymethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(phosphorosooxymethyl)benzene
PubChem CID58371231
Molecular FormulaC7H6NO4P
Molecular Weight199.10 g/mol
Exact Mass199.00
IUPAC Name1-nitro-4-(phosphorosooxymethyl)benzene
SMILESO=POCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H6NO4P/c9-8(10)7-3-1-6(2-4-7)5-12-13-11/h1-4H,5H2
InChIKeyOCXMVLMUSOGXNL-UHFFFAOYSA-N
XLogP2.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.10
LogP ≤ 52.32
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': 'phosphor', 'substructure': 'N/A'}

Analyze 1-nitro-4-(phosphorosooxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(4-nitrophenyl)methoxyboronic acid
CID 11116985
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
CID 71425965
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(phosphorosooxymethyl)benzene?
The IUPAC name of 1-nitro-4-(phosphorosooxymethyl)benzene (CID 58371231) is 1-nitro-4-(phosphorosooxymethyl)benzene.
What is the SMILES notation for 1-nitro-4-(phosphorosooxymethyl)benzene?
The canonical SMILES for 1-nitro-4-(phosphorosooxymethyl)benzene is O=POCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(phosphorosooxymethyl)benzene?
The InChIKey is OCXMVLMUSOGXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4P/c9-8(10)7-3-1-6(2-4-7)5-12-13-11/h1-4H,5H2.
What are the key properties of 1-nitro-4-(phosphorosooxymethyl)benzene?
1-nitro-4-(phosphorosooxymethyl)benzene has a molecular weight of 199.10 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(phosphorosooxymethyl)benzene is sourced from PubChem (CID 58371231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).