2-methanimidoyl-4-nitrophenol;N-methylbenzamide

C15H15N3O4 — CID 135641206

IUPAC2-methanimidoyl-4-nitrophenol;N-methylbenzamide
SMILESCNC(=O)c1ccccc1.[H]/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H9NO.C7H6N2O3/c1-9-8(10)7-5-3-2-4-6-7;8-4-5-3-6(9(11)12)1-2-7(5)10/h2-6H,1H3,(H,9,10);1-4,8,10H/b;8-4+
InChIKeyGWPYERAEJAAOPT-OVLVCPKESA-N
MW301.30 g/mol
LogP2.34
Rot. Bonds3

About 2-methanimidoyl-4-nitrophenol;N-methylbenzamide

2-methanimidoyl-4-nitrophenol;N-methylbenzamide (PubChem CID 135641206) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-methanimidoyl-4-nitrophenol;N-methylbenzamide.

Molecular Properties

Compound Name2-methanimidoyl-4-nitrophenol;N-methylbenzamide
PubChem CID135641206
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-methanimidoyl-4-nitrophenol;N-methylbenzamide
SMILESCNC(=O)c1ccccc1.[H]/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H9NO.C7H6N2O3/c1-9-8(10)7-5-3-2-4-6-7;8-4-5-3-6(9(11)12)1-2-7(5)10/h2-6H,1H3,(H,9,10);1-4,8,10H/b;8-4+
InChIKeyGWPYERAEJAAOPT-OVLVCPKESA-N
XLogP2.34
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N'-benzoyl-2-hydroxy-5-nitrobenzohydrazide
CID 3351512
(2Z)-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 135775343
ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
2-methanimidoyl-4-nitrophenolate
CID 6993247
N-[(2S)-1-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 135479231
N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 137231638
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-nitrophenol;N-methylbenzamide?
The IUPAC name of 2-methanimidoyl-4-nitrophenol;N-methylbenzamide (CID 135641206) is 2-methanimidoyl-4-nitrophenol;N-methylbenzamide.
What is the SMILES notation for 2-methanimidoyl-4-nitrophenol;N-methylbenzamide?
The canonical SMILES for 2-methanimidoyl-4-nitrophenol;N-methylbenzamide is CNC(=O)c1ccccc1.[H]/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-methanimidoyl-4-nitrophenol;N-methylbenzamide?
The InChIKey is GWPYERAEJAAOPT-OVLVCPKESA-N. The full InChI is InChI=1S/C8H9NO.C7H6N2O3/c1-9-8(10)7-5-3-2-4-6-7;8-4-5-3-6(9(11)12)1-2-7(5)10/h2-6H,1H3,(H,9,10);1-4,8,10H/b;8-4+.
What are the key properties of 2-methanimidoyl-4-nitrophenol;N-methylbenzamide?
2-methanimidoyl-4-nitrophenol;N-methylbenzamide has a molecular weight of 301.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-nitrophenol;N-methylbenzamide is sourced from PubChem (CID 135641206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).