[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium

C18H18N5O3+ — CID 163717217

IUPAC[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium
SMILESCC(N)=C(C#N)/C(=N\Cc1ccc(O)c([N+](=O)[O-])c1)[NH2+]c1ccccc1
InChIInChI=1S/C18H17N5O3/c1-12(20)15(10-19)18(22-14-5-3-2-4-6-14)21-11-13-7-8-17(24)16(9-13)23(25)26/h2-9,24H,11,20H2,1H3,(H,21,22)/p+1
InChIKeyDUYDWCMOEASHLV-UHFFFAOYSA-O
MW352.37 g/mol
LogP1.85
Rot. Bonds5

About [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium

[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium (PubChem CID 163717217) has the molecular formula C18H18N5O3+ and a molecular weight of 352.37 g/mol. Its IUPAC name is [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium.

Molecular Properties

Compound Name[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium
PubChem CID163717217
Molecular FormulaC18H18N5O3+
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium
SMILESCC(N)=C(C#N)/C(=N\Cc1ccc(O)c([N+](=O)[O-])c1)[NH2+]c1ccccc1
InChIInChI=1S/C18H17N5O3/c1-12(20)15(10-19)18(22-14-5-3-2-4-6-14)21-11-13-7-8-17(24)16(9-13)23(25)26/h2-9,24H,11,20H2,1H3,(H,21,22)/p+1
InChIKeyDUYDWCMOEASHLV-UHFFFAOYSA-O
XLogP1.85
TPSA142.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide
CID 163717218
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium
CID 163794999
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
methanol;2-nitrophenol
CID 157303764
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
CID 176780162
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662

Frequently Asked Questions

What is the IUPAC name of [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium?
The IUPAC name of [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium (CID 163717217) is [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium.
What is the SMILES notation for [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium?
The canonical SMILES for [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium is CC(N)=C(C#N)/C(=N\Cc1ccc(O)c([N+](=O)[O-])c1)[NH2+]c1ccccc1.
What is the InChIKey of [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium?
The InChIKey is DUYDWCMOEASHLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5O3/c1-12(20)15(10-19)18(22-14-5-3-2-4-6-14)21-11-13-7-8-17(24)16(9-13)23(25)26/h2-9,24H,11,20H2,1H3,(H,21,22)/p+1.
What are the key properties of [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium?
[C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium has a molecular weight of 352.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(2-amino-1-cyanoprop-1-enyl)-N-[(4-hydroxy-3-nitrophenyl)methyl]carbonimidoyl]-phenylazanium is sourced from PubChem (CID 163717217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).