1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea

C7H5Cl3N3O4P — CID 91621927

IUPAC1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])NP(=O)(Cl)Cl
InChIInChI=1S/C7H5Cl3N3O4P/c8-4-1-2-5(6(3-4)13(15)16)11-7(14)12-18(9,10)17/h1-3H,(H2,11,12,14,17)
InChIKeyISIKAVOUTXAHPS-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.96
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea

1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea (PubChem CID 91621927) has the molecular formula C7H5Cl3N3O4P and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
PubChem CID91621927
Molecular FormulaC7H5Cl3N3O4P
Molecular Weight332.47 g/mol
Exact Mass330.91
IUPAC Name1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])NP(=O)(Cl)Cl
InChIInChI=1S/C7H5Cl3N3O4P/c8-4-1-2-5(6(3-4)13(15)16)11-7(14)12-18(9,10)17/h1-3H,(H2,11,12,14,17)
InChIKeyISIKAVOUTXAHPS-UHFFFAOYSA-N
XLogP3.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.96
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3-dichlorophosphorylurea
CID 91621924
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide
CID 19508447
N-(4-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601732
(2S)-2-amino-N-(4-chloro-2-nitrophenyl)-2-phenylacetamide
CID 104897258
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea (CID 91621927) is 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])NP(=O)(Cl)Cl.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea?
The InChIKey is ISIKAVOUTXAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N3O4P/c8-4-1-2-5(6(3-4)13(15)16)11-7(14)12-18(9,10)17/h1-3H,(H2,11,12,14,17).
What are the key properties of 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea?
1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea has a molecular weight of 332.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea is sourced from PubChem (CID 91621927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).