3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane

C14H17ClN4O3 — CID 91501943

IUPAC3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane
SMILESCC.COCN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl
InChIInChI=1S/C12H11ClN4O3.C2H6/c1-20-8-16(12-11(13)14-6-7-15-12)9-4-2-3-5-10(9)17(18)19;1-2/h2-7H,8H2,1H3;1-2H3
InChIKeyORATUMPASNIZJC-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane

3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane (PubChem CID 91501943) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane.

Molecular Properties

Compound Name3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane
PubChem CID91501943
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane
SMILESCC.COCN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl
InChIInChI=1S/C12H11ClN4O3.C2H6/c1-20-8-16(12-11(13)14-6-7-15-12)9-4-2-3-5-10(9)17(18)19;1-2/h2-7H,8H2,1H3;1-2H3
InChIKeyORATUMPASNIZJC-UHFFFAOYSA-N
XLogP3.81
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate
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CID 54385878
N-methyl-N-(2-nitrophenyl)pyridin-3-amine
CID 121011639
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CID 26449184
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CID 10967040
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CID 133324452

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane?
The IUPAC name of 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane (CID 91501943) is 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane.
What is the SMILES notation for 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane?
The canonical SMILES for 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane is CC.COCN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl.
What is the InChIKey of 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane?
The InChIKey is ORATUMPASNIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3.C2H6/c1-20-8-16(12-11(13)14-6-7-15-12)9-4-2-3-5-10(9)17(18)19;1-2/h2-7H,8H2,1H3;1-2H3.
What are the key properties of 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane?
3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane has a molecular weight of 324.77 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane is sourced from PubChem (CID 91501943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).