cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline

C16H17IN3O2P — CID 155574889

IUPACcyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline
SMILES[H]/N=C/c1cc([N+](=O)[O-])ccc1NPI.c1ccc(C2CC2)cc1
InChIInChI=1S/C9H10.C7H7IN3O2P/c1-2-4-8(5-3-1)9-6-7-9;8-14-10-7-2-1-6(11(12)13)3-5(7)4-9/h1-5,9H,6-7H2;1-4,9-10,14H/b;9-4+
InChIKeyQOFVLXJOKSOLNP-CDPAKSFWSA-N
MW441.21 g/mol
LogP5.51
Rot. Bonds5

About cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline

cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline (PubChem CID 155574889) has the molecular formula C16H17IN3O2P and a molecular weight of 441.21 g/mol. Its IUPAC name is cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline.

Molecular Properties

Compound Namecyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline
PubChem CID155574889
Molecular FormulaC16H17IN3O2P
Molecular Weight441.21 g/mol
Exact Mass441.01
IUPAC Namecyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline
SMILES[H]/N=C/c1cc([N+](=O)[O-])ccc1NPI.c1ccc(C2CC2)cc1
InChIInChI=1S/C9H10.C7H7IN3O2P/c1-2-4-8(5-3-1)9-6-7-9;8-14-10-7-2-1-6(11(12)13)3-5(7)4-9/h1-5,9H,6-7H2;1-4,9-10,14H/b;9-4+
InChIKeyQOFVLXJOKSOLNP-CDPAKSFWSA-N
XLogP5.51
TPSA79.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.21
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

2-methanimidoyl-4-nitrophenolate
CID 6993247
ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
2-methanimidoyl-4-nitrophenol;N-methylbenzamide
CID 135641206
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
CID 177244168
2-iodo-4-nitro-N-(2-phenylcyclopropyl)aniline
CID 66095333
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
3-[2-(iodophosphanylamino)-5-nitrobenzenecarboximidoyl]-1,3-oxazolidine-2,4-dione
CID 155482535
(2-nitrophenyl)methanimine
CID 19760322

Frequently Asked Questions

What is the IUPAC name of cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline?
The IUPAC name of cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline (CID 155574889) is cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline.
What is the SMILES notation for cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline?
The canonical SMILES for cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline is [H]/N=C/c1cc([N+](=O)[O-])ccc1NPI.c1ccc(C2CC2)cc1.
What is the InChIKey of cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline?
The InChIKey is QOFVLXJOKSOLNP-CDPAKSFWSA-N. The full InChI is InChI=1S/C9H10.C7H7IN3O2P/c1-2-4-8(5-3-1)9-6-7-9;8-14-10-7-2-1-6(11(12)13)3-5(7)4-9/h1-5,9H,6-7H2;1-4,9-10,14H/b;9-4+.
What are the key properties of cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline?
cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline has a molecular weight of 441.21 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline is sourced from PubChem (CID 155574889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).