3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol

C9H11ClN2O4 — CID 170828464

IUPAC3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4/c10-5-1-2-6(7(3-5)12(15)16)9(14)8(13)4-11/h1-3,8-9,13-14H,4,11H2
InChIKeyLDKSBTRZPLDXEJ-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.60
Rot. Bonds4

About 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol

3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol (PubChem CID 170828464) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
PubChem CID170828464
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4/c10-5-1-2-6(7(3-5)12(15)16)9(14)8(13)4-11/h1-3,8-9,13-14H,4,11H2
InChIKeyLDKSBTRZPLDXEJ-UHFFFAOYSA-N
XLogP0.60
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
CID 170818467

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol (CID 170828464) is 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol is NCC(O)C(O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
The InChIKey is LDKSBTRZPLDXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c10-5-1-2-6(7(3-5)12(15)16)9(14)8(13)4-11/h1-3,8-9,13-14H,4,11H2.
What are the key properties of 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol has a molecular weight of 246.65 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170828464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).