1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol

C9H11ClN2O5 — CID 170818467

IUPAC1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
SMILESNc1c(C(O)C(O)CO)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O5/c10-4-1-5(9(15)7(14)3-13)8(11)6(2-4)12(16)17/h1-2,7,9,13-15H,3,11H2
InChIKeyBELBHQZZUTWKAX-UHFFFAOYSA-N
MW262.65 g/mol
LogP0.22
Rot. Bonds4

About 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol

1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol (PubChem CID 170818467) has the molecular formula C9H11ClN2O5 and a molecular weight of 262.65 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
PubChem CID170818467
Molecular FormulaC9H11ClN2O5
Molecular Weight262.65 g/mol
Exact Mass262.04
IUPAC Name1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
SMILESNc1c(C(O)C(O)CO)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O5/c10-4-1-5(9(15)7(14)3-13)8(11)6(2-4)12(16)17/h1-2,7,9,13-15H,3,11H2
InChIKeyBELBHQZZUTWKAX-UHFFFAOYSA-N
XLogP0.22
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493
3-(2-amino-5-fluoro-3-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870859
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686
1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171894304
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol?
The IUPAC name of 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol (CID 170818467) is 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol is Nc1c(C(O)C(O)CO)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol?
The InChIKey is BELBHQZZUTWKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O5/c10-4-1-5(9(15)7(14)3-13)8(11)6(2-4)12(16)17/h1-2,7,9,13-15H,3,11H2.
What are the key properties of 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol?
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol has a molecular weight of 262.65 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol is sourced from PubChem (CID 170818467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).