2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid

C13H17N2O8P — CID 22460636

IUPAC2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CNc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N2O8P/c16-12(17)5-4-9(13(18)19)7-24(22,23)8-14-10-2-1-3-11(6-10)15(20)21/h1-3,6,9,14H,4-5,7-8H2,(H,16,17)(H,18,19)(H,22,23)
InChIKeyMLVDABKOQAFLSV-UHFFFAOYSA-N
MW360.26 g/mol
LogP1.80
Rot. Bonds10

About 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid

2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid (PubChem CID 22460636) has the molecular formula C13H17N2O8P and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
PubChem CID22460636
Molecular FormulaC13H17N2O8P
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Name2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CNc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N2O8P/c16-12(17)5-4-9(13(18)19)7-24(22,23)8-14-10-2-1-3-11(6-10)15(20)21/h1-3,6,9,14H,4-5,7-8H2,(H,16,17)(H,18,19)(H,22,23)
InChIKeyMLVDABKOQAFLSV-UHFFFAOYSA-N
XLogP1.80
TPSA167.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-(3-nitroanilino)propanoic acid
CID 3428930
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
3-(3-nitroanilino)propanamide
CID 21238871
1-(3-nitroanilino)propan-2-one
CID 141021170
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
1-(3-nitroanilino)propan-2-ol
CID 43500225
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid (CID 22460636) is 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)CNc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid?
The InChIKey is MLVDABKOQAFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O8P/c16-12(17)5-4-9(13(18)19)7-24(22,23)8-14-10-2-1-3-11(6-10)15(20)21/h1-3,6,9,14H,4-5,7-8H2,(H,16,17)(H,18,19)(H,22,23).
What are the key properties of 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid has a molecular weight of 360.26 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).