1-aminoethylidene-(3-nitrophenyl)azanium

C8H10N3O2+ — CID 5073654

IUPAC1-aminoethylidene-(3-nitrophenyl)azanium
SMILESC/C(N)=[NH+]\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2/c1-6(9)10-7-3-2-4-8(5-7)11(12)13/h2-5H,1H3,(H2,9,10)/p+1
InChIKeyAHMBYKWEARMPOQ-UHFFFAOYSA-O
MW180.19 g/mol
LogP-0.32
Rot. Bonds2

About 1-aminoethylidene-(3-nitrophenyl)azanium

1-aminoethylidene-(3-nitrophenyl)azanium (PubChem CID 5073654) has the molecular formula C8H10N3O2+ and a molecular weight of 180.19 g/mol. Its IUPAC name is 1-aminoethylidene-(3-nitrophenyl)azanium.

Molecular Properties

Compound Name1-aminoethylidene-(3-nitrophenyl)azanium
PubChem CID5073654
Molecular FormulaC8H10N3O2+
Molecular Weight180.19 g/mol
Exact Mass180.08
IUPAC Name1-aminoethylidene-(3-nitrophenyl)azanium
SMILESC/C(N)=[NH+]\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2/c1-6(9)10-7-3-2-4-8(5-7)11(12)13/h2-5H,1H3,(H2,9,10)/p+1
InChIKeyAHMBYKWEARMPOQ-UHFFFAOYSA-O
XLogP-0.32
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
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1-methyl-3-nitrobenzene
CID 7422
3-(3-nitrophenyl)prop-2-enamide
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ethane;methanol;N-methyl-3-nitroaniline
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2-(3-nitrophenyl)guanidine
CID 15667866
1-methyl-3-nitrobenzene chloride
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1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
azane;1-methyl-3-nitrobenzene
CID 174504430
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
1-(3-nitrophenyl)ethenol
CID 12600881
ethane;N-(3-nitrophenyl)acetamide
CID 90876834

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-(3-nitrophenyl)azanium?
The IUPAC name of 1-aminoethylidene-(3-nitrophenyl)azanium (CID 5073654) is 1-aminoethylidene-(3-nitrophenyl)azanium.
What is the SMILES notation for 1-aminoethylidene-(3-nitrophenyl)azanium?
The canonical SMILES for 1-aminoethylidene-(3-nitrophenyl)azanium is C/C(N)=[NH+]\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-aminoethylidene-(3-nitrophenyl)azanium?
The InChIKey is AHMBYKWEARMPOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9N3O2/c1-6(9)10-7-3-2-4-8(5-7)11(12)13/h2-5H,1H3,(H2,9,10)/p+1.
What are the key properties of 1-aminoethylidene-(3-nitrophenyl)azanium?
1-aminoethylidene-(3-nitrophenyl)azanium has a molecular weight of 180.19 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-(3-nitrophenyl)azanium is sourced from PubChem (CID 5073654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).