1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid

C13H16N3O5P — CID 19706681

IUPAC1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid
SMILESCCC(Nc1c(N)cc([N+](=O)[O-])c2ccccc12)P(=O)(O)O
InChIInChI=1S/C13H16N3O5P/c1-2-12(22(19,20)21)15-13-9-6-4-3-5-8(9)11(16(17)18)7-10(13)14/h3-7,12,15H,2,14H2,1H3,(H2,19,20,21)
InChIKeyVRGODKQHFSVAMV-UHFFFAOYSA-N
MW325.26 g/mol
LogP2.66
Rot. Bonds5

About 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid

1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid (PubChem CID 19706681) has the molecular formula C13H16N3O5P and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid.

Molecular Properties

Compound Name1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid
PubChem CID19706681
Molecular FormulaC13H16N3O5P
Molecular Weight325.26 g/mol
Exact Mass325.08
IUPAC Name1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid
SMILESCCC(Nc1c(N)cc([N+](=O)[O-])c2ccccc12)P(=O)(O)O
InChIInChI=1S/C13H16N3O5P/c1-2-12(22(19,20)21)15-13-9-6-4-3-5-8(9)11(16(17)18)7-10(13)14/h3-7,12,15H,2,14H2,1H3,(H2,19,20,21)
InChIKeyVRGODKQHFSVAMV-UHFFFAOYSA-N
XLogP2.66
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine
CID 23196285
1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine
CID 23196366
diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine
CID 174299484
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
4-nitronaphthalene-1,2-diol
CID 54339442
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
2-nitroaniline;propanoic acid
CID 175475481
1-(2,4-dinitronaphthalen-1-yl)propan-2-one
CID 15546460
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid?
The IUPAC name of 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid (CID 19706681) is 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid.
What is the SMILES notation for 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid?
The canonical SMILES for 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid is CCC(Nc1c(N)cc([N+](=O)[O-])c2ccccc12)P(=O)(O)O.
What is the InChIKey of 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid?
The InChIKey is VRGODKQHFSVAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O5P/c1-2-12(22(19,20)21)15-13-9-6-4-3-5-8(9)11(16(17)18)7-10(13)14/h3-7,12,15H,2,14H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid?
1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid has a molecular weight of 325.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid is sourced from PubChem (CID 19706681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).