N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile

C16H15N5O5 — CID 158939002

IUPACN'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile
SMILESCc1cc(C#N)ccc1[N+](=O)[O-].Cc1cc(C(N)=NO)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O3.C8H6N2O2/c1-5-4-6(8(9)10-12)2-3-7(5)11(13)14;1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4,12H,1H3,(H2,9,10);2-4H,1H3
InChIKeyJJZZQFJXIMEZNS-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.77
Rot. Bonds3

About N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile

N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile (PubChem CID 158939002) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile
PubChem CID158939002
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC NameN'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile
SMILESCc1cc(C#N)ccc1[N+](=O)[O-].Cc1cc(C(N)=NO)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O3.C8H6N2O2/c1-5-4-6(8(9)10-12)2-3-7(5)11(13)14;1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4,12H,1H3,(H2,9,10);2-4H,1H3
InChIKeyJJZZQFJXIMEZNS-UHFFFAOYSA-N
XLogP2.77
TPSA168.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-methyl-3-nitrobenzenecarboximidamide;methanamine;4-methyl-3-nitrobenzonitrile
CID 172923674
(NE)-N-[1-(3-methyl-4-nitrophenyl)ethylidene]hydroxylamine
CID 172974289
(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride
CID 58370468
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
3-amino-4-nitrobenzonitrile
CID 11491982
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile?
The IUPAC name of N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile (CID 158939002) is N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile.
What is the SMILES notation for N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile?
The canonical SMILES for N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile is Cc1cc(C#N)ccc1[N+](=O)[O-].Cc1cc(C(N)=NO)ccc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile?
The InChIKey is JJZZQFJXIMEZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3.C8H6N2O2/c1-5-4-6(8(9)10-12)2-3-7(5)11(13)14;1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4,12H,1H3,(H2,9,10);2-4H,1H3.
What are the key properties of N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile?
N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile has a molecular weight of 357.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile is sourced from PubChem (CID 158939002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).