2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol

C15H16N2O4 — CID 107710663

IUPAC2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C15H16N2O4/c1-9-6-7-11(17(20)21)8-12(9)16-10(2)15-13(18)4-3-5-14(15)19/h3-8,10,16,18-19H,1-2H3
InChIKeyBYNRZDLVSUZIHJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.49
Rot. Bonds4

About 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol

2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol (PubChem CID 107710663) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
PubChem CID107710663
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C15H16N2O4/c1-9-6-7-11(17(20)21)8-12(9)16-10(2)15-13(18)4-3-5-14(15)19/h3-8,10,16,18-19H,1-2H3
InChIKeyBYNRZDLVSUZIHJ-UHFFFAOYSA-N
XLogP3.49
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 107710910
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 43718530
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43718517
N-ethyl-2-(2-methyl-5-nitroanilino)propanamide
CID 55023374
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol (CID 107710663) is 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol is Cc1ccc([N+](=O)[O-])cc1NC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol?
The InChIKey is BYNRZDLVSUZIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-6-7-11(17(20)21)8-12(9)16-10(2)15-13(18)4-3-5-14(15)19/h3-8,10,16,18-19H,1-2H3.
What are the key properties of 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol?
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol has a molecular weight of 288.30 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).