(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium

C11H12N5O2+ — CID 163794999

IUPAC(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium
SMILES[H]/N=C(/[NH2+]c1cccc([N+](=O)[O-])c1)C(C#N)=C(C)N
InChIInChI=1S/C11H11N5O2/c1-7(13)10(6-12)11(14)15-8-3-2-4-9(5-8)16(17)18/h2-5H,13H2,1H3,(H2,14,15)/p+1
InChIKeyJNQLGUQDNHXJHV-UHFFFAOYSA-O
MW246.25 g/mol
LogP0.52
Rot. Bonds3

About (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium

(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium (PubChem CID 163794999) has the molecular formula C11H12N5O2+ and a molecular weight of 246.25 g/mol. Its IUPAC name is (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium.

Molecular Properties

Compound Name(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium
PubChem CID163794999
Molecular FormulaC11H12N5O2+
Molecular Weight246.25 g/mol
Exact Mass246.10
IUPAC Name(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium
SMILES[H]/N=C(/[NH2+]c1cccc([N+](=O)[O-])c1)C(C#N)=C(C)N
InChIInChI=1S/C11H11N5O2/c1-7(13)10(6-12)11(14)15-8-3-2-4-9(5-8)16(17)18/h2-5H,13H2,1H3,(H2,14,15)/p+1
InChIKeyJNQLGUQDNHXJHV-UHFFFAOYSA-O
XLogP0.52
TPSA133.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile
CID 23939170
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium
CID 163717217
(3-nitrophenyl) carbamimidothioate
CID 102426730
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
methanidyl-(3-nitrophenyl)azanium
CID 58816630
acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
CID 127027840
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-aminoethylidene-(3-nitrophenyl)azanium
CID 5073654
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
CID 70599664
4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol
CID 135580954

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium?
The IUPAC name of (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium (CID 163794999) is (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium.
What is the SMILES notation for (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium?
The canonical SMILES for (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium is [H]/N=C(/[NH2+]c1cccc([N+](=O)[O-])c1)C(C#N)=C(C)N.
What is the InChIKey of (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium?
The InChIKey is JNQLGUQDNHXJHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N5O2/c1-7(13)10(6-12)11(14)15-8-3-2-4-9(5-8)16(17)18/h2-5H,13H2,1H3,(H2,14,15)/p+1.
What are the key properties of (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium?
(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium has a molecular weight of 246.25 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium is sourced from PubChem (CID 163794999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).