4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

C17H16N6O4 — CID 3108790

IUPAC4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(/NOCc2ccccc2[N+](=O)[O-])c2nonc2N)cc1
InChIInChI=1S/C17H16N6O4/c1-11-6-8-13(9-7-11)19-17(15-16(18)21-27-20-15)22-26-10-12-4-2-3-5-14(12)23(24)25/h2-9H,10H2,1H3,(H2,18,21)(H,19,22)
InChIKeyKCRYQTTZKHJRNN-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.67
Rot. Bonds6

About 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 3108790) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID3108790
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(/NOCc2ccccc2[N+](=O)[O-])c2nonc2N)cc1
InChIInChI=1S/C17H16N6O4/c1-11-6-8-13(9-7-11)19-17(15-16(18)21-27-20-15)22-26-10-12-4-2-3-5-14(12)23(24)25/h2-9H,10H2,1H3,(H2,18,21)(H,19,22)
InChIKeyKCRYQTTZKHJRNN-UHFFFAOYSA-N
XLogP2.67
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
CID 3345650
4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 4184275
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate
CID 3796387
4-amino-N-[(2-methyl-3-nitrophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 103109439
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(2-nitrophenyl)methyl carbamate
CID 21490181
ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
CID 70036297
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
(2-nitrophenyl)methoxymethanamine
CID 175012109

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 3108790) is 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is Cc1ccc(/N=C(/NOCc2ccccc2[N+](=O)[O-])c2nonc2N)cc1.
What is the InChIKey of 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KCRYQTTZKHJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-11-6-8-13(9-7-11)19-17(15-16(18)21-27-20-15)22-26-10-12-4-2-3-5-14(12)23(24)25/h2-9H,10H2,1H3,(H2,18,21)(H,19,22).
What are the key properties of 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 368.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 3108790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).