2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C11H15ClN2O5 — CID 107852557

IUPAC2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])c1cc(CNC(CO)(CO)CO)ccc1Cl
InChIInChI=1S/C11H15ClN2O5/c12-9-2-1-8(3-10(9)14(18)19)4-13-11(5-15,6-16)7-17/h1-3,13,15-17H,4-7H2
InChIKeyRUPVLERBIHDOAS-UHFFFAOYSA-N
MW290.70 g/mol
LogP0.05
Rot. Bonds7

About 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107852557) has the molecular formula C11H15ClN2O5 and a molecular weight of 290.70 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107852557
Molecular FormulaC11H15ClN2O5
Molecular Weight290.70 g/mol
Exact Mass290.07
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])c1cc(CNC(CO)(CO)CO)ccc1Cl
InChIInChI=1S/C11H15ClN2O5/c12-9-2-1-8(3-10(9)14(18)19)4-13-11(5-15,6-16)7-17/h1-3,13,15-17H,4-7H2
InChIKeyRUPVLERBIHDOAS-UHFFFAOYSA-N
XLogP0.05
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 50.05
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'}

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107852557) is 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is O=[N+]([O-])c1cc(CNC(CO)(CO)CO)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is RUPVLERBIHDOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5/c12-9-2-1-8(3-10(9)14(18)19)4-13-11(5-15,6-16)7-17/h1-3,13,15-17H,4-7H2.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 290.70 g/mol, XLogP of 0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107852557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).