N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide

C14H12IN5O4 — CID 88714573

IUPACN-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide
SMILESO=C(I)NNc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12IN5O4/c15-13(21)19-18-10-6-4-9(5-7-10)16-14(22)17-11-2-1-3-12(8-11)20(23)24/h1-8,18H,(H,19,21)(H2,16,17,22)
InChIKeyXHUSGTIYZFYJQI-UHFFFAOYSA-N
MW441.19 g/mol
LogP3.71
Rot. Bonds5

About N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide

N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide (PubChem CID 88714573) has the molecular formula C14H12IN5O4 and a molecular weight of 441.19 g/mol. Its IUPAC name is N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide.

Molecular Properties

Compound NameN-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide
PubChem CID88714573
Molecular FormulaC14H12IN5O4
Molecular Weight441.19 g/mol
Exact Mass440.99
IUPAC NameN-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide
SMILESO=C(I)NNc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12IN5O4/c15-13(21)19-18-10-6-4-9(5-7-10)16-14(22)17-11-2-1-3-12(8-11)20(23)24/h1-8,18H,(H,19,21)(H2,16,17,22)
InChIKeyXHUSGTIYZFYJQI-UHFFFAOYSA-N
XLogP3.71
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoroanilino)-3-(3-nitrophenyl)urea
CID 51223381
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
N-methyl-4-[(3-nitrophenyl)carbamoylamino]benzamide
CID 17180814
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
2-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoacetamide
CID 5073595
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 43520597

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide?
The IUPAC name of N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide (CID 88714573) is N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide.
What is the SMILES notation for N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide?
The canonical SMILES for N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide is O=C(I)NNc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide?
The InChIKey is XHUSGTIYZFYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN5O4/c15-13(21)19-18-10-6-4-9(5-7-10)16-14(22)17-11-2-1-3-12(8-11)20(23)24/h1-8,18H,(H,19,21)(H2,16,17,22).
What are the key properties of N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide?
N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide has a molecular weight of 441.19 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide is sourced from PubChem (CID 88714573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).