aniline;2-methyl-5-nitroaniline

C13H15N3O2 — CID 154966094

IUPACaniline;2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1N.Nc1ccccc1
InChIInChI=1S/C7H8N2O2.C6H7N/c1-5-2-3-6(9(10)11)4-7(5)8;7-6-4-2-1-3-5-6/h2-4H,8H2,1H3;1-5H,7H2
InChIKeyPHRNPPWZVWPTOL-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.75
Rot. Bonds1

About aniline;2-methyl-5-nitroaniline

aniline;2-methyl-5-nitroaniline (PubChem CID 154966094) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is aniline;2-methyl-5-nitroaniline.

Molecular Properties

Compound Nameaniline;2-methyl-5-nitroaniline
PubChem CID154966094
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameaniline;2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1N.Nc1ccccc1
InChIInChI=1S/C7H8N2O2.C6H7N/c1-5-2-3-6(9(10)11)4-7(5)8;7-6-4-2-1-3-5-6/h2-4H,8H2,1H3;1-5H,7H2
InChIKeyPHRNPPWZVWPTOL-UHFFFAOYSA-N
XLogP2.75
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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3-methoxypropan-1-amine;2-methyl-5-nitroaniline
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CID 55080116
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
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CID 175293083
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CID 22708932

Frequently Asked Questions

What is the IUPAC name of aniline;2-methyl-5-nitroaniline?
The IUPAC name of aniline;2-methyl-5-nitroaniline (CID 154966094) is aniline;2-methyl-5-nitroaniline.
What is the SMILES notation for aniline;2-methyl-5-nitroaniline?
The canonical SMILES for aniline;2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1N.Nc1ccccc1.
What is the InChIKey of aniline;2-methyl-5-nitroaniline?
The InChIKey is PHRNPPWZVWPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C6H7N/c1-5-2-3-6(9(10)11)4-7(5)8;7-6-4-2-1-3-5-6/h2-4H,8H2,1H3;1-5H,7H2.
What are the key properties of aniline;2-methyl-5-nitroaniline?
aniline;2-methyl-5-nitroaniline has a molecular weight of 245.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-methyl-5-nitroaniline is sourced from PubChem (CID 154966094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).