ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium

C9H14N3O4+ — CID 54280131

IUPACethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium
SMILESCC[N+](O)(O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H14N3O4/c1-3-12(15,16)7-4-5-8(10-2)9(6-7)11(13)14/h4-6,10,15-16H,3H2,1-2H3/q+1
InChIKeyJRAYEUJQTFAQKE-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.74
Rot. Bonds4

About ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium

ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium (PubChem CID 54280131) has the molecular formula C9H14N3O4+ and a molecular weight of 228.23 g/mol. Its IUPAC name is ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium.

Molecular Properties

Compound Nameethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium
PubChem CID54280131
Molecular FormulaC9H14N3O4+
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Nameethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium
SMILESCC[N+](O)(O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H14N3O4/c1-3-12(15,16)7-4-5-8(10-2)9(6-7)11(13)14/h4-6,10,15-16H,3H2,1-2H3/q+1
InChIKeyJRAYEUJQTFAQKE-UHFFFAOYSA-N
XLogP1.74
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-3-nitrophenol
CID 22832045
N-methyl-2-nitro-4-propylsulfanylaniline
CID 91622419
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 49416436
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
CID 95567452
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535

Frequently Asked Questions

What is the IUPAC name of ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium?
The IUPAC name of ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium (CID 54280131) is ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium.
What is the SMILES notation for ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium?
The canonical SMILES for ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium is CC[N+](O)(O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium?
The InChIKey is JRAYEUJQTFAQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O4/c1-3-12(15,16)7-4-5-8(10-2)9(6-7)11(13)14/h4-6,10,15-16H,3H2,1-2H3/q+1.
What are the key properties of ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium?
ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium has a molecular weight of 228.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium is sourced from PubChem (CID 54280131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).