(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine

C8H6ClN3O3 — CID 137332751

IUPAC(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine
SMILESNCc1nc2cc(Cl)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C8H6ClN3O3/c9-4-1-5-8(6(2-4)12(13)14)15-7(3-10)11-5/h1-2H,3,10H2
InChIKeyAFHPMPFYXNVTSR-UHFFFAOYSA-N
MW227.61 g/mol
LogP1.85
Rot. Bonds2

About (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine

(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine (PubChem CID 137332751) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine
PubChem CID137332751
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine
SMILESNCc1nc2cc(Cl)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C8H6ClN3O3/c9-4-1-5-8(6(2-4)12(13)14)15-7(3-10)11-5/h1-2H,3,10H2
InChIKeyAFHPMPFYXNVTSR-UHFFFAOYSA-N
XLogP1.85
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 51.85
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

2,5-dichloro-7-nitro-1,3-benzoxazole
CID 137332747
2-ethyl-5,7-dinitro-1,3-benzoxazole
CID 154087764
5-chloro-2-methyl-7-nitro-1-benzofuran
CID 70200690
3-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82231159
5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
CID 124707006
(5,7-dimethyl-1,3-benzoxazol-2-yl)methanamine
CID 79001891
4-chloro-2,6-dinitrophenolate
CID 36690453
3-(1,3-benzothiazol-2-yl)-6-chloro-8-nitrochromen-2-imine
CID 5209791
(5-bromo-6,7-dimethyl-1,3-benzoxazol-2-yl)methanamine
CID 82232643
[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325

Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine?
The IUPAC name of (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine (CID 137332751) is (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine.
What is the SMILES notation for (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine?
The canonical SMILES for (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine is NCc1nc2cc(Cl)cc([N+](=O)[O-])c2o1.
What is the InChIKey of (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine?
The InChIKey is AFHPMPFYXNVTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c9-4-1-5-8(6(2-4)12(13)14)15-7(3-10)11-5/h1-2H,3,10H2.
What are the key properties of (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine?
(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine has a molecular weight of 227.61 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine is sourced from PubChem (CID 137332751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).