4-N-(2-nitrosoethyl)benzene-1,4-diamine

C8H11N3O — CID 131970603

IUPAC4-N-(2-nitrosoethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCN=O)cc1
InChIInChI=1S/C8H11N3O/c9-7-1-3-8(4-2-7)10-5-6-11-12/h1-4,10H,5-6,9H2
InChIKeyASRKHZDNMNRPEP-UHFFFAOYSA-N
MW165.20 g/mol
LogP1.45
Rot. Bonds4

About 4-N-(2-nitrosoethyl)benzene-1,4-diamine

4-N-(2-nitrosoethyl)benzene-1,4-diamine (PubChem CID 131970603) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-N-(2-nitrosoethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-nitrosoethyl)benzene-1,4-diamine
PubChem CID131970603
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-N-(2-nitrosoethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCN=O)cc1
InChIInChI=1S/C8H11N3O/c9-7-1-3-8(4-2-7)10-5-6-11-12/h1-4,10H,5-6,9H2
InChIKeyASRKHZDNMNRPEP-UHFFFAOYSA-N
XLogP1.45
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
3-(4-aminoanilino)propanenitrile
CID 54494405
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 68602874
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
4-(4-aminoanilino)-1-(4-aminophenyl)butan-1-one
CID 58212344
tris[3-(4-aminoanilino)propyl]-methylazanium
CID 163610108
2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
CID 22155037
4-N-(2,2-difluoropropyl)benzene-1,4-diamine
CID 154216911

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-nitrosoethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2-nitrosoethyl)benzene-1,4-diamine (CID 131970603) is 4-N-(2-nitrosoethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-nitrosoethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-nitrosoethyl)benzene-1,4-diamine is Nc1ccc(NCCN=O)cc1.
What is the InChIKey of 4-N-(2-nitrosoethyl)benzene-1,4-diamine?
The InChIKey is ASRKHZDNMNRPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c9-7-1-3-8(4-2-7)10-5-6-11-12/h1-4,10H,5-6,9H2.
What are the key properties of 4-N-(2-nitrosoethyl)benzene-1,4-diamine?
4-N-(2-nitrosoethyl)benzene-1,4-diamine has a molecular weight of 165.20 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-nitrosoethyl)benzene-1,4-diamine is sourced from PubChem (CID 131970603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).