4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol

C15H16N2O4 — CID 43719688

IUPAC4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
SMILESCc1c(NC(C)c2ccc(O)cc2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-9-13(4-3-5-14(9)17(20)21)16-10(2)12-7-6-11(18)8-15(12)19/h3-8,10,16,18-19H,1-2H3
InChIKeyRZCOOZNBKCNSID-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.49
Rot. Bonds4

About 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol

4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol (PubChem CID 43719688) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
PubChem CID43719688
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
SMILESCc1c(NC(C)c2ccc(O)cc2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-9-13(4-3-5-14(9)17(20)21)16-10(2)12-7-6-11(18)8-15(12)19/h3-8,10,16,18-19H,1-2H3
InChIKeyRZCOOZNBKCNSID-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

5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
4-[1-(2-ethylanilino)ethyl]benzene-1,3-diol
CID 43195633
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
4-[1-(2,3-dimethylanilino)ethyl]-3-fluorophenol
CID 107714598
3-hydroxy-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
CID 107810881
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol (CID 43719688) is 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol is Cc1c(NC(C)c2ccc(O)cc2O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol?
The InChIKey is RZCOOZNBKCNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-13(4-3-5-14(9)17(20)21)16-10(2)12-7-6-11(18)8-15(12)19/h3-8,10,16,18-19H,1-2H3.
What are the key properties of 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol?
4-[1-(2-methyl-3-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 4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 43719688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).