2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol

C11H15ClN2O5 — CID 107849353

IUPAC2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(CO)(CO)CO
InChIInChI=1S/C11H15ClN2O5/c1-7-2-10(14(18)19)8(12)3-9(7)13-11(4-15,5-16)6-17/h2-3,13,15-17H,4-6H2,1H3
InChIKeyDOBODBDPPBNTPD-UHFFFAOYSA-N
MW290.70 g/mol
LogP0.68
Rot. Bonds6

About 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol

2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107849353) has the molecular formula C11H15ClN2O5 and a molecular weight of 290.70 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107849353
Molecular FormulaC11H15ClN2O5
Molecular Weight290.70 g/mol
Exact Mass290.07
IUPAC Name2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(CO)(CO)CO
InChIInChI=1S/C11H15ClN2O5/c1-7-2-10(14(18)19)8(12)3-9(7)13-11(4-15,5-16)6-17/h2-3,13,15-17H,4-6H2,1H3
InChIKeyDOBODBDPPBNTPD-UHFFFAOYSA-N
XLogP0.68
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 50.68
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

2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104667993
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379
N-(5-chloro-2-methyl-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104668375
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
CID 113334612
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol (CID 107849353) is 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(CO)(CO)CO.
What is the InChIKey of 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is DOBODBDPPBNTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5/c1-7-2-10(14(18)19)8(12)3-9(7)13-11(4-15,5-16)6-17/h2-3,13,15-17H,4-6H2,1H3.
What are the key properties of 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 290.70 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107849353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).