ethane;2-methanimidoyl-4-nitroaniline

C9H13N3O2 — CID 168895735

IUPACethane;2-methanimidoyl-4-nitroaniline
SMILESCC.[H]/N=C/c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C7H7N3O2.C2H6/c8-4-5-3-6(10(11)12)1-2-7(5)9;1-2/h1-4,8H,9H2;1-2H3/b8-4+;
InChIKeyIWYLLHMJSBJLFI-ZFXMFRGYSA-N
MW195.22 g/mol
LogP2.20
Rot. Bonds2

About ethane;2-methanimidoyl-4-nitroaniline

ethane;2-methanimidoyl-4-nitroaniline (PubChem CID 168895735) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethane;2-methanimidoyl-4-nitroaniline.

Molecular Properties

Compound Nameethane;2-methanimidoyl-4-nitroaniline
PubChem CID168895735
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethane;2-methanimidoyl-4-nitroaniline
SMILESCC.[H]/N=C/c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C7H7N3O2.C2H6/c8-4-5-3-6(10(11)12)1-2-7(5)9;1-2/h1-4,8H,9H2;1-2H3/b8-4+;
InChIKeyIWYLLHMJSBJLFI-ZFXMFRGYSA-N
XLogP2.20
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;2-methanimidoyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methanimidoyl-4-nitrophenolate
CID 6993247
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355
ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
CID 177244168
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
2-methanimidoyl-4-nitrophenol;N-methylbenzamide
CID 135641206
3-bromo-2-methanimidoyl-5-nitroaniline
CID 142352146
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
(2-amino-5-nitrophenyl) formate
CID 174961897
1-(2-amino-5-nitrophenyl)-1-iminopropan-2-ol
CID 155482630
aniline;2-methoxy-4-nitroaniline
CID 154966148

Frequently Asked Questions

What is the IUPAC name of ethane;2-methanimidoyl-4-nitroaniline?
The IUPAC name of ethane;2-methanimidoyl-4-nitroaniline (CID 168895735) is ethane;2-methanimidoyl-4-nitroaniline.
What is the SMILES notation for ethane;2-methanimidoyl-4-nitroaniline?
The canonical SMILES for ethane;2-methanimidoyl-4-nitroaniline is CC.[H]/N=C/c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of ethane;2-methanimidoyl-4-nitroaniline?
The InChIKey is IWYLLHMJSBJLFI-ZFXMFRGYSA-N. The full InChI is InChI=1S/C7H7N3O2.C2H6/c8-4-5-3-6(10(11)12)1-2-7(5)9;1-2/h1-4,8H,9H2;1-2H3/b8-4+;.
What are the key properties of ethane;2-methanimidoyl-4-nitroaniline?
ethane;2-methanimidoyl-4-nitroaniline has a molecular weight of 195.22 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methanimidoyl-4-nitroaniline is sourced from PubChem (CID 168895735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).