N,4-dimethyl-2-nitroaniline;molecular hydrogen

C8H12N2O2 — CID 157192400

IUPACN,4-dimethyl-2-nitroaniline;molecular hydrogen
SMILESCNc1ccc(C)cc1[N+](=O)[O-].[H][H]
InChIInChI=1S/C8H10N2O2.H2/c1-6-3-4-7(9-2)8(5-6)10(11)12;/h3-5,9H,1-2H3;1H
InChIKeyAPVUJFBJSZOBBA-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.19
Rot. Bonds2

About N,4-dimethyl-2-nitroaniline;molecular hydrogen

N,4-dimethyl-2-nitroaniline;molecular hydrogen (PubChem CID 157192400) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is N,4-dimethyl-2-nitroaniline;molecular hydrogen.

Molecular Properties

Compound NameN,4-dimethyl-2-nitroaniline;molecular hydrogen
PubChem CID157192400
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC NameN,4-dimethyl-2-nitroaniline;molecular hydrogen
SMILESCNc1ccc(C)cc1[N+](=O)[O-].[H][H]
InChIInChI=1S/C8H10N2O2.H2/c1-6-3-4-7(9-2)8(5-6)10(11)12;/h3-5,9H,1-2H3;1H
InChIKeyAPVUJFBJSZOBBA-UHFFFAOYSA-N
XLogP2.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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2-N-methyl-5-N-(4-methyl-2-nitrophenyl)pyridine-2,5-diamine
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2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
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4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-2-nitroaniline;molecular hydrogen?
The IUPAC name of N,4-dimethyl-2-nitroaniline;molecular hydrogen (CID 157192400) is N,4-dimethyl-2-nitroaniline;molecular hydrogen.
What is the SMILES notation for N,4-dimethyl-2-nitroaniline;molecular hydrogen?
The canonical SMILES for N,4-dimethyl-2-nitroaniline;molecular hydrogen is CNc1ccc(C)cc1[N+](=O)[O-].[H][H].
What is the InChIKey of N,4-dimethyl-2-nitroaniline;molecular hydrogen?
The InChIKey is APVUJFBJSZOBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.H2/c1-6-3-4-7(9-2)8(5-6)10(11)12;/h3-5,9H,1-2H3;1H.
What are the key properties of N,4-dimethyl-2-nitroaniline;molecular hydrogen?
N,4-dimethyl-2-nitroaniline;molecular hydrogen has a molecular weight of 168.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-2-nitroaniline;molecular hydrogen is sourced from PubChem (CID 157192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).