N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine

C10H8ClN3O3 — CID 113464717

IUPACN-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESC=C(Cl)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C10H8ClN3O3/c1-6(11)5-12-10-13-8-3-2-7(14(15)16)4-9(8)17-10/h2-4H,1,5H2,(H,12,13)
InChIKeyGNTKOSFSLGHKGH-UHFFFAOYSA-N
MW253.64 g/mol
LogP2.90
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine

N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 113464717) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.64 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID113464717
Molecular FormulaC10H8ClN3O3
Molecular Weight253.64 g/mol
Exact Mass253.03
IUPAC NameN-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESC=C(Cl)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C10H8ClN3O3/c1-6(11)5-12-10-13-8-3-2-7(14(15)16)4-9(8)17-10/h2-4H,1,5H2,(H,12,13)
InChIKeyGNTKOSFSLGHKGH-UHFFFAOYSA-N
XLogP2.90
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine (CID 113464717) is N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine is C=C(Cl)CNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is GNTKOSFSLGHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c1-6(11)5-12-10-13-8-3-2-7(14(15)16)4-9(8)17-10/h2-4H,1,5H2,(H,12,13).
What are the key properties of N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 253.64 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 113464717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).