aniline;N,N-bis(2-hydroxyethyl)nitramide

C10H17N3O4 — CID 22734908

IUPACaniline;N,N-bis(2-hydroxyethyl)nitramide
SMILESNc1ccccc1.O=[N+]([O-])N(CCO)CCO
InChIInChI=1S/C6H7N.C4H10N2O4/c7-6-4-2-1-3-5-6;7-3-1-5(2-4-8)6(9)10/h1-5H,7H2;7-8H,1-4H2
InChIKeyWESMJTAFUFKWGI-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.27
Rot. Bonds5

About aniline;N,N-bis(2-hydroxyethyl)nitramide

aniline;N,N-bis(2-hydroxyethyl)nitramide (PubChem CID 22734908) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is aniline;N,N-bis(2-hydroxyethyl)nitramide.

Molecular Properties

Compound Nameaniline;N,N-bis(2-hydroxyethyl)nitramide
PubChem CID22734908
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nameaniline;N,N-bis(2-hydroxyethyl)nitramide
SMILESNc1ccccc1.O=[N+]([O-])N(CCO)CCO
InChIInChI=1S/C6H7N.C4H10N2O4/c7-6-4-2-1-3-5-6;7-3-1-5(2-4-8)6(9)10/h1-5H,7H2;7-8H,1-4H2
InChIKeyWESMJTAFUFKWGI-UHFFFAOYSA-N
XLogP-0.27
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxyethyl)nitramide;azide;dinitrate
CID 158150352
N-butyl-N-(2-hydroxyethyl)nitramide
CID 15403519
aniline;ethanol
CID 22137766
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
CID 90851100
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901
aniline;N,N-dimethylmethanamine;hydrobromide
CID 173156030
2-(N-(3-aminophenyl)anilino)ethanol
CID 150629525
2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol
CID 18371610
N'-(4-aminophenyl)-N,N-bis(2-hydroxyethyl)-N'-phenyloxamide
CID 108509880
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637

Frequently Asked Questions

What is the IUPAC name of aniline;N,N-bis(2-hydroxyethyl)nitramide?
The IUPAC name of aniline;N,N-bis(2-hydroxyethyl)nitramide (CID 22734908) is aniline;N,N-bis(2-hydroxyethyl)nitramide.
What is the SMILES notation for aniline;N,N-bis(2-hydroxyethyl)nitramide?
The canonical SMILES for aniline;N,N-bis(2-hydroxyethyl)nitramide is Nc1ccccc1.O=[N+]([O-])N(CCO)CCO.
What is the InChIKey of aniline;N,N-bis(2-hydroxyethyl)nitramide?
The InChIKey is WESMJTAFUFKWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H10N2O4/c7-6-4-2-1-3-5-6;7-3-1-5(2-4-8)6(9)10/h1-5H,7H2;7-8H,1-4H2.
What are the key properties of aniline;N,N-bis(2-hydroxyethyl)nitramide?
aniline;N,N-bis(2-hydroxyethyl)nitramide has a molecular weight of 243.26 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N,N-bis(2-hydroxyethyl)nitramide is sourced from PubChem (CID 22734908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).