N-anilino-1-dimethoxyphosphorylformonitrilium

C9H12N2O3P+ — CID 102080347

IUPACN-anilino-1-dimethoxyphosphorylformonitrilium
SMILESCOP(=O)(C#[N+]Nc1ccccc1)OC
InChIInChI=1S/C9H12N2O3P/c1-13-15(12,14-2)8-10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3/q+1
InChIKeyICUODJZHLSLAAR-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.79
Rot. Bonds3

About N-anilino-1-dimethoxyphosphorylformonitrilium

N-anilino-1-dimethoxyphosphorylformonitrilium (PubChem CID 102080347) has the molecular formula C9H12N2O3P+ and a molecular weight of 227.18 g/mol. Its IUPAC name is N-anilino-1-dimethoxyphosphorylformonitrilium.

Molecular Properties

Compound NameN-anilino-1-dimethoxyphosphorylformonitrilium
PubChem CID102080347
Molecular FormulaC9H12N2O3P+
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC NameN-anilino-1-dimethoxyphosphorylformonitrilium
SMILESCOP(=O)(C#[N+]Nc1ccccc1)OC
InChIInChI=1S/C9H12N2O3P/c1-13-15(12,14-2)8-10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3/q+1
InChIKeyICUODJZHLSLAAR-UHFFFAOYSA-N
XLogP2.79
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphoramidic acid, phenyl-, diethyl ester
CID 15049
P-(4-Aminophenyl)phosphonic acid
CID 53590
Phosphonic acid, P-(3-aminophenyl)-
CID 79477
(2-Aminophenyl)phosphonic acid
CID 101237
Phosphoramidic acid, phenyl-, dibutyl ester
CID 99244
Dimethyl (3-aminophenyl)phosphonate
CID 13348403
Phosphonic acid, (p-hydrazinophenyl)-
CID 3062484
3-Diethoxyphosphorylaniline
CID 284866
Dipropan-2-yl(3-aminophenyl)phosphonate
CID 13649474
N-Dimethoxyphosphorylaniline
CID 185901
Phosphoramidic acid, phenyl-, dipropyl ester
CID 213361
Ethyl hydrogen 4-aminophenylphosphonate
CID 9813073

Frequently Asked Questions

What is the IUPAC name of N-anilino-1-dimethoxyphosphorylformonitrilium?
The IUPAC name of N-anilino-1-dimethoxyphosphorylformonitrilium (CID 102080347) is N-anilino-1-dimethoxyphosphorylformonitrilium.
What is the SMILES notation for N-anilino-1-dimethoxyphosphorylformonitrilium?
The canonical SMILES for N-anilino-1-dimethoxyphosphorylformonitrilium is COP(=O)(C#[N+]Nc1ccccc1)OC.
What is the InChIKey of N-anilino-1-dimethoxyphosphorylformonitrilium?
The InChIKey is ICUODJZHLSLAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3P/c1-13-15(12,14-2)8-10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3/q+1.
What are the key properties of N-anilino-1-dimethoxyphosphorylformonitrilium?
N-anilino-1-dimethoxyphosphorylformonitrilium has a molecular weight of 227.18 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-anilino-1-dimethoxyphosphorylformonitrilium is sourced from PubChem (CID 102080347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).