[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid

C14H15N2O5P — CID 141410498

IUPAC[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(NC(CP(=O)(O)O)c2ccccc2)cc1
InChIInChI=1S/C14H15N2O5P/c17-16(18)13-8-6-12(7-9-13)15-14(10-22(19,20)21)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,19,20,21)
InChIKeyPFPLUDYCJUFAOZ-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.93
Rot. Bonds6

About [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid

[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid (PubChem CID 141410498) has the molecular formula C14H15N2O5P and a molecular weight of 322.26 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
PubChem CID141410498
Molecular FormulaC14H15N2O5P
Molecular Weight322.26 g/mol
Exact Mass322.07
IUPAC Name[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(NC(CP(=O)(O)O)c2ccccc2)cc1
InChIInChI=1S/C14H15N2O5P/c17-16(18)13-8-6-12(7-9-13)15-14(10-22(19,20)21)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,19,20,21)
InChIKeyPFPLUDYCJUFAOZ-UHFFFAOYSA-N
XLogP2.93
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
CID 24865345
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid?
The IUPAC name of [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid (CID 141410498) is [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid?
The canonical SMILES for [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid is O=[N+]([O-])c1ccc(NC(CP(=O)(O)O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid?
The InChIKey is PFPLUDYCJUFAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O5P/c17-16(18)13-8-6-12(7-9-13)15-14(10-22(19,20)21)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,19,20,21).
What are the key properties of [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid?
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid has a molecular weight of 322.26 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 141410498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).