3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol

C9H11ClN2O4 — CID 170828470

IUPAC3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4/c10-5-2-1-3-6(12(15)16)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H,4,11H2
InChIKeyJLHNGFDUPBNZRJ-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.60
Rot. Bonds4

About 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol

3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol (PubChem CID 170828470) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
PubChem CID170828470
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4/c10-5-2-1-3-6(12(15)16)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H,4,11H2
InChIKeyJLHNGFDUPBNZRJ-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

4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene
CID 134882681
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
3-amino-1-(2,3-dichlorophenyl)propane-1,2-diol
CID 170827625
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820591

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol (CID 170828470) is 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol is NCC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol?
The InChIKey is JLHNGFDUPBNZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c10-5-2-1-3-6(12(15)16)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H,4,11H2.
What are the key properties of 3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol?
3-amino-1-(2-chloro-6-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-(2-chloro-6-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170828470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).