2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline

C11H9ClN4O — CID 126705591

IUPAC2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline
SMILESCc1cc(-c2cc(Cl)c(N)c(N=O)c2)ncn1
InChIInChI=1S/C11H9ClN4O/c1-6-2-9(15-5-14-6)7-3-8(12)11(13)10(4-7)16-17/h2-5H,13H2,1H3
InChIKeyNPHXAFQTBRXNKQ-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.09
Rot. Bonds2

About 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline

2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline (PubChem CID 126705591) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline.

Molecular Properties

Compound Name2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline
PubChem CID126705591
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline
SMILESCc1cc(-c2cc(Cl)c(N)c(N=O)c2)ncn1
InChIInChI=1S/C11H9ClN4O/c1-6-2-9(15-5-14-6)7-3-8(12)11(13)10(4-7)16-17/h2-5H,13H2,1H3
InChIKeyNPHXAFQTBRXNKQ-UHFFFAOYSA-N
XLogP3.09
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline?
The IUPAC name of 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline (CID 126705591) is 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline.
What is the SMILES notation for 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline?
The canonical SMILES for 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline is Cc1cc(-c2cc(Cl)c(N)c(N=O)c2)ncn1.
What is the InChIKey of 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline?
The InChIKey is NPHXAFQTBRXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c1-6-2-9(15-5-14-6)7-3-8(12)11(13)10(4-7)16-17/h2-5H,13H2,1H3.
What are the key properties of 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline?
2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline has a molecular weight of 248.67 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6-methylpyrimidin-4-yl)-6-nitrosoaniline is sourced from PubChem (CID 126705591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).