2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide

C8H5ClN4O4 — CID 177471219

IUPAC2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
SMILESO=C(CCl)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H5ClN4O4/c9-3-6(14)10-4-1-2-5(13(15)16)8-7(4)11-17-12-8/h1-2H,3H2,(H,10,14)
InChIKeyQCTAOVXZDCZPBF-UHFFFAOYSA-N
MW256.61 g/mol
LogP1.31
Rot. Bonds3

About 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide

2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide (PubChem CID 177471219) has the molecular formula C8H5ClN4O4 and a molecular weight of 256.61 g/mol. Its IUPAC name is 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
PubChem CID177471219
Molecular FormulaC8H5ClN4O4
Molecular Weight256.61 g/mol
Exact Mass256.00
IUPAC Name2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
SMILESO=C(CCl)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H5ClN4O4/c9-3-6(14)10-4-1-2-5(13(15)16)8-7(4)11-17-12-8/h1-2H,3H2,(H,10,14)
InChIKeyQCTAOVXZDCZPBF-UHFFFAOYSA-N
XLogP1.31
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 51.31
H-Bond Donors ≤ 51
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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Related Compounds

1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102527668
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128188
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide?
The IUPAC name of 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide (CID 177471219) is 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide?
The canonical SMILES for 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide is O=C(CCl)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide?
The InChIKey is QCTAOVXZDCZPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O4/c9-3-6(14)10-4-1-2-5(13(15)16)8-7(4)11-17-12-8/h1-2H,3H2,(H,10,14).
What are the key properties of 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide?
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide has a molecular weight of 256.61 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide is sourced from PubChem (CID 177471219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).