2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium

C13H11N2O2Y- — CID 58714623

IUPAC2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium
SMILESCc1c[c-]c([N+](=O)[O-])cc1Nc1ccccc1.[Y]
InChIInChI=1S/C13H11N2O2.Y/c1-10-7-8-12(15(16)17)9-13(10)14-11-5-3-2-4-6-11;/h2-7,9,14H,1H3;/q-1;
InChIKeyIRPOOVDJQRFRKQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.44
Rot. Bonds3

About 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium

2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium (PubChem CID 58714623) has the molecular formula C13H11N2O2Y- and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium.

Molecular Properties

Compound Name2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium
PubChem CID58714623
Molecular FormulaC13H11N2O2Y-
Molecular Weight316.15 g/mol
Exact Mass315.99
IUPAC Name2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium
SMILESCc1c[c-]c([N+](=O)[O-])cc1Nc1ccccc1.[Y]
InChIInChI=1S/C13H11N2O2.Y/c1-10-7-8-12(15(16)17)9-13(10)14-11-5-3-2-4-6-11;/h2-7,9,14H,1H3;/q-1;
InChIKeyIRPOOVDJQRFRKQ-UHFFFAOYSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
4-anilino-2,6-dimethyl-3-nitrobenzonitrile
CID 173209985
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium?
The IUPAC name of 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium (CID 58714623) is 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium.
What is the SMILES notation for 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium?
The canonical SMILES for 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium is Cc1c[c-]c([N+](=O)[O-])cc1Nc1ccccc1.[Y].
What is the InChIKey of 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium?
The InChIKey is IRPOOVDJQRFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2O2.Y/c1-10-7-8-12(15(16)17)9-13(10)14-11-5-3-2-4-6-11;/h2-7,9,14H,1H3;/q-1;.
What are the key properties of 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium?
2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium has a molecular weight of 316.15 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium is sourced from PubChem (CID 58714623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).