4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol

C9H12N2O4 — CID 112719991

IUPAC4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol
SMILESCCNCc1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C9H12N2O4/c1-2-10-5-6-3-7(11(14)15)9(13)4-8(6)12/h3-4,10,12-13H,2,5H2,1H3
InChIKeySEJYFFSHLVLENA-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.12
Rot. Bonds4

About 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol

4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol (PubChem CID 112719991) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol
PubChem CID112719991
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol
SMILESCCNCc1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C9H12N2O4/c1-2-10-5-6-3-7(11(14)15)9(13)4-8(6)12/h3-4,10,12-13H,2,5H2,1H3
InChIKeySEJYFFSHLVLENA-UHFFFAOYSA-N
XLogP1.12
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.12
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

N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
4-nitro-6-[(2-phenylhydrazinyl)methyl]benzene-1,3-diol
CID 169386178
3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 112719952
2-ethyl-5-hydroxy-4-nitrobenzoic acid
CID 175023504
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
4,5-dichloro-2-(ethylaminomethyl)phenol
CID 82553918
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
5-fluoro-2-[2-(methylamino)ethyl]-4-nitrophenol
CID 117305133
4-(ethylamino)-2-nitrophenol
CID 57133971
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol?
The IUPAC name of 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol (CID 112719991) is 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol.
What is the SMILES notation for 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol?
The canonical SMILES for 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol is CCNCc1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol?
The InChIKey is SEJYFFSHLVLENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-10-5-6-3-7(11(14)15)9(13)4-8(6)12/h3-4,10,12-13H,2,5H2,1H3.
What are the key properties of 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol?
4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol has a molecular weight of 212.20 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol is sourced from PubChem (CID 112719991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).