methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide

C27H26N4O5 — CID 159190796

IUPACmethane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide
SMILESC.CC(=O)Nc1c(-c2ccccc2)cccc1[N+](=O)[O-].Nc1c(-c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3.C12H10N2O2.CH4/c1-10(17)15-14-12(11-6-3-2-4-7-11)8-5-9-13(14)16(18)19;13-12-10(9-5-2-1-3-6-9)7-4-8-11(12)14(15)16;/h2-9H,1H3,(H,15,17);1-8H,13H2;1H4
InChIKeyKOBHTZLKOHDKDB-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.70
Rot. Bonds5

About methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide

methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide (PubChem CID 159190796) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide.

Molecular Properties

Compound Namemethane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide
PubChem CID159190796
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Namemethane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide
SMILESC.CC(=O)Nc1c(-c2ccccc2)cccc1[N+](=O)[O-].Nc1c(-c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3.C12H10N2O2.CH4/c1-10(17)15-14-12(11-6-3-2-4-7-11)8-5-9-13(14)16(18)19;13-12-10(9-5-2-1-3-6-9)7-4-8-11(12)14(15)16;/h2-9H,1H3,(H,15,17);1-8H,13H2;1H4
InChIKeyKOBHTZLKOHDKDB-UHFFFAOYSA-N
XLogP6.70
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-amino-6-nitrophenyl)acetamide
CID 67947056
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
N-[2-(2-acetamido-3-nitrobenzoyl)-6-nitrophenyl]acetamide
CID 71373249
2-nitro-6-phenylbenzamide
CID 139649407
N-[2-(1,1-dichloroprop-1-en-2-yl)-6-nitrophenyl]acetamide
CID 151794274
N-(2-nitrophenyl)-2-phenyl-6-(4-phenylphenyl)aniline
CID 177082964
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
N-[2,6-bis(4-methylphenyl)phenyl]acetamide
CID 11278492
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
2-(2-nitrophenyl)-N-(2-phenylphenyl)acetamide
CID 888362
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986

Frequently Asked Questions

What is the IUPAC name of methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide?
The IUPAC name of methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide (CID 159190796) is methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide.
What is the SMILES notation for methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide?
The canonical SMILES for methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide is C.CC(=O)Nc1c(-c2ccccc2)cccc1[N+](=O)[O-].Nc1c(-c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide?
The InChIKey is KOBHTZLKOHDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.C12H10N2O2.CH4/c1-10(17)15-14-12(11-6-3-2-4-7-11)8-5-9-13(14)16(18)19;13-12-10(9-5-2-1-3-6-9)7-4-8-11(12)14(15)16;/h2-9H,1H3,(H,15,17);1-8H,13H2;1H4.
What are the key properties of methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide?
methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide has a molecular weight of 486.53 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide is sourced from PubChem (CID 159190796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).