N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine

C9H9ClN4O3 — CID 97037317

IUPACN-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(CCCl)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H9ClN4O3/c1-13(5-4-10)6-2-3-7(14(15)16)9-8(6)11-17-12-9/h2-3H,4-5H2,1H3
InChIKeyIKBYOXJPYRJUMY-UHFFFAOYSA-N
MW256.65 g/mol
LogP1.81
Rot. Bonds4

About N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 97037317) has the molecular formula C9H9ClN4O3 and a molecular weight of 256.65 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID97037317
Molecular FormulaC9H9ClN4O3
Molecular Weight256.65 g/mol
Exact Mass256.04
IUPAC NameN-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(CCCl)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H9ClN4O3/c1-13(5-4-10)6-2-3-7(14(15)16)9-8(6)11-17-12-9/h2-3H,4-5H2,1H3
InChIKeyIKBYOXJPYRJUMY-UHFFFAOYSA-N
XLogP1.81
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 97037317) is N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CN(CCCl)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is IKBYOXJPYRJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3/c1-13(5-4-10)6-2-3-7(14(15)16)9-8(6)11-17-12-9/h2-3H,4-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 256.65 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 97037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).