2-[(ethylazaniumyl)methyl]-4-nitrophenolate

C9H12N2O3 — CID 7015567

IUPAC2-[(ethylazaniumyl)methyl]-4-nitrophenolate
SMILESCC[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C9H12N2O3/c1-2-10-6-7-5-8(11(13)14)3-4-9(7)12/h3-5,10,12H,2,6H2,1H3
InChIKeyBXQBOFZTTUXRNK-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.25
Rot. Bonds4

About 2-[(ethylazaniumyl)methyl]-4-nitrophenolate

2-[(ethylazaniumyl)methyl]-4-nitrophenolate (PubChem CID 7015567) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[(ethylazaniumyl)methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(ethylazaniumyl)methyl]-4-nitrophenolate
PubChem CID7015567
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-[(ethylazaniumyl)methyl]-4-nitrophenolate
SMILESCC[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C9H12N2O3/c1-2-10-6-7-5-8(11(13)14)3-4-9(7)12/h3-5,10,12H,2,6H2,1H3
InChIKeyBXQBOFZTTUXRNK-UHFFFAOYSA-N
XLogP-0.25
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-ethyl-4-nitrobenzamide
CID 22004501
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
CID 8675667
4-nitro-2-propylaniline
CID 21492038
2-[[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]methyl]-4-nitrophenolate
CID 7444022
2-cyano-4-nitrophenolate
CID 15373227
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-ethyl-5-nitrophenol
CID 18980077

Frequently Asked Questions

What is the IUPAC name of 2-[(ethylazaniumyl)methyl]-4-nitrophenolate?
The IUPAC name of 2-[(ethylazaniumyl)methyl]-4-nitrophenolate (CID 7015567) is 2-[(ethylazaniumyl)methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(ethylazaniumyl)methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(ethylazaniumyl)methyl]-4-nitrophenolate is CC[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(ethylazaniumyl)methyl]-4-nitrophenolate?
The InChIKey is BXQBOFZTTUXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-10-6-7-5-8(11(13)14)3-4-9(7)12/h3-5,10,12H,2,6H2,1H3.
What are the key properties of 2-[(ethylazaniumyl)methyl]-4-nitrophenolate?
2-[(ethylazaniumyl)methyl]-4-nitrophenolate has a molecular weight of 196.21 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethylazaniumyl)methyl]-4-nitrophenolate is sourced from PubChem (CID 7015567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).