methane;2-(4-nitrophenyl)(113C)ethanimidamide

C9H13N3O2 — CID 161262683

IUPACmethane;2-(4-nitrophenyl)(113C)ethanimidamide
SMILESC.[H]/N=[13C](\N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N3O2.CH4/c9-8(10)5-6-1-3-7(4-2-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H4/i8+1;
InChIKeyVCTNQUJAIVHHKM-IYWRZBIASA-N
MW196.21 g/mol
LogP1.71
Rot. Bonds3

About methane;2-(4-nitrophenyl)(113C)ethanimidamide

methane;2-(4-nitrophenyl)(113C)ethanimidamide (PubChem CID 161262683) has the molecular formula C9H13N3O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is methane;2-(4-nitrophenyl)(113C)ethanimidamide.

Molecular Properties

Compound Namemethane;2-(4-nitrophenyl)(113C)ethanimidamide
PubChem CID161262683
Molecular FormulaC9H13N3O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namemethane;2-(4-nitrophenyl)(113C)ethanimidamide
SMILESC.[H]/N=[13C](\N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N3O2.CH4/c9-8(10)5-6-1-3-7(4-2-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H4/i8+1;
InChIKeyVCTNQUJAIVHHKM-IYWRZBIASA-N
XLogP1.71
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4-nitrophenyl)ethanimidamide;hydrochloride
CID 46318421
2-[4-(2-amino-2-iminoethyl)phenyl]ethanimidamide
CID 3685928
CID 86219799
CID 86219799
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
potassium 2-(4-nitrophenyl)acetate
CID 15261201
[1-amino-2-[4-[2-[4-(2-amino-2-iminoethyl)phenyl]ethyl]phenyl]ethylidene]azanium
CID 140688166
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
2-(2-nitrophenyl)ethanimidamide;hydrochloride
CID 172682235
zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
CID 139087845
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
3-(4-nitrophenoxy)pentanimidamide
CID 114996514
2-pyridin-4-ylethanimidamide
CID 5078674

Frequently Asked Questions

What is the IUPAC name of methane;2-(4-nitrophenyl)(113C)ethanimidamide?
The IUPAC name of methane;2-(4-nitrophenyl)(113C)ethanimidamide (CID 161262683) is methane;2-(4-nitrophenyl)(113C)ethanimidamide.
What is the SMILES notation for methane;2-(4-nitrophenyl)(113C)ethanimidamide?
The canonical SMILES for methane;2-(4-nitrophenyl)(113C)ethanimidamide is C.[H]/N=[13C](\N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methane;2-(4-nitrophenyl)(113C)ethanimidamide?
The InChIKey is VCTNQUJAIVHHKM-IYWRZBIASA-N. The full InChI is InChI=1S/C8H9N3O2.CH4/c9-8(10)5-6-1-3-7(4-2-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H4/i8+1;.
What are the key properties of methane;2-(4-nitrophenyl)(113C)ethanimidamide?
methane;2-(4-nitrophenyl)(113C)ethanimidamide has a molecular weight of 196.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(4-nitrophenyl)(113C)ethanimidamide is sourced from PubChem (CID 161262683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).