2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol

C10H13ClN2O5 — CID 107849238

IUPAC2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])c1c(Cl)cccc1NC(CO)(CO)CO
InChIInChI=1S/C10H13ClN2O5/c11-7-2-1-3-8(9(7)13(17)18)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6H2
InChIKeyVIIDLEZFWVWRBX-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.38
Rot. Bonds6

About 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol

2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107849238) has the molecular formula C10H13ClN2O5 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107849238
Molecular FormulaC10H13ClN2O5
Molecular Weight276.68 g/mol
Exact Mass276.05
IUPAC Name2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])c1c(Cl)cccc1NC(CO)(CO)CO
InChIInChI=1S/C10H13ClN2O5/c11-7-2-1-3-8(9(7)13(17)18)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6H2
InChIKeyVIIDLEZFWVWRBX-UHFFFAOYSA-N
XLogP0.38
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.38
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

3-(3-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185650
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
2-chloro-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 107854812
5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145088
3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
CID 115541131
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426
2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 104836005
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol (CID 107849238) is 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol is O=[N+]([O-])c1c(Cl)cccc1NC(CO)(CO)CO.
What is the InChIKey of 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VIIDLEZFWVWRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5/c11-7-2-1-3-8(9(7)13(17)18)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6H2.
What are the key properties of 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 276.68 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107849238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).