(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid

C3H10ClNO6P2 — CID 57057992

IUPAC(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid
SMILESNCC(Cl)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H10ClNO6P2/c4-2(1-5)3(12(6,7)8)13(9,10)11/h2-3H,1,5H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyADQDSPKAJPIJHJ-UHFFFAOYSA-N
MW253.52 g/mol
LogP-0.77
Rot. Bonds4

About (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid

(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid (PubChem CID 57057992) has the molecular formula C3H10ClNO6P2 and a molecular weight of 253.52 g/mol. Its IUPAC name is (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid
PubChem CID57057992
Molecular FormulaC3H10ClNO6P2
Molecular Weight253.52 g/mol
Exact Mass252.97
IUPAC Name(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid
SMILESNCC(Cl)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H10ClNO6P2/c4-2(1-5)3(12(6,7)8)13(9,10)11/h2-3H,1,5H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyADQDSPKAJPIJHJ-UHFFFAOYSA-N
XLogP-0.77
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.52
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3-diamino-1-phosphonopropyl)phosphonic acid;hydrate
CID 87392174
aminomethylphosphonic acid;azane
CID 173452353
aminomethylphosphonic acid;hydrate
CID 172785575
[(2R)-3-amino-2-fluoropropyl]phosphonic acid
CID 122184355
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
[azanyl(dideuterio)(113C)methyl]phosphonic acid
CID 172990165
(3-amino-1,1,1-trifluoropropan-2-yl)phosphonic acid
CID 154314425
3,3-dichloropropylphosphonic acid
CID 91996618
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
CID 87218150
(6-amino-2-chlorohexan-3-yl)phosphonic acid
CID 87150922
2-chloroethanamine;ethylphosphonic acid
CID 87993583

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid?
The IUPAC name of (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid (CID 57057992) is (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid is NCC(Cl)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid?
The InChIKey is ADQDSPKAJPIJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10ClNO6P2/c4-2(1-5)3(12(6,7)8)13(9,10)11/h2-3H,1,5H2,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid?
(3-amino-2-chloro-1-phosphonopropyl)phosphonic acid has a molecular weight of 253.52 g/mol, XLogP of -0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-chloro-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 57057992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).