(6-nitro-1,2-benzoxazol-3-yl) carbamate

C8H5N3O5 — CID 175184747

IUPAC(6-nitro-1,2-benzoxazol-3-yl) carbamate
SMILESNC(=O)Oc1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C8H5N3O5/c9-8(12)15-7-5-2-1-4(11(13)14)3-6(5)16-10-7/h1-3H,(H2,9,12)
InChIKeyDYXCHPATCGUFCH-UHFFFAOYSA-N
MW223.14 g/mol
LogP1.19
Rot. Bonds2

About (6-nitro-1,2-benzoxazol-3-yl) carbamate

(6-nitro-1,2-benzoxazol-3-yl) carbamate (PubChem CID 175184747) has the molecular formula C8H5N3O5 and a molecular weight of 223.14 g/mol. Its IUPAC name is (6-nitro-1,2-benzoxazol-3-yl) carbamate.

Molecular Properties

Compound Name(6-nitro-1,2-benzoxazol-3-yl) carbamate
PubChem CID175184747
Molecular FormulaC8H5N3O5
Molecular Weight223.14 g/mol
Exact Mass223.02
IUPAC Name(6-nitro-1,2-benzoxazol-3-yl) carbamate
SMILESNC(=O)Oc1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C8H5N3O5/c9-8(12)15-7-5-2-1-4(11(13)14)3-6(5)16-10-7/h1-3H,(H2,9,12)
InChIKeyDYXCHPATCGUFCH-UHFFFAOYSA-N
XLogP1.19
TPSA121.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
6-nitro-1,2-benzoxazole-3-carbonitrile
CID 12783652
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
CID 15871136
methyl 6-nitro-2,1-benzoxazole-3-carboxylate
CID 12576421
3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
CID 12786139
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945
1,4-dichloro-6-nitrophthalazine
CID 10800302
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
(2-chloro-4-nitrophenyl) acetate
CID 14345185
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
CID 8908474

Frequently Asked Questions

What is the IUPAC name of (6-nitro-1,2-benzoxazol-3-yl) carbamate?
The IUPAC name of (6-nitro-1,2-benzoxazol-3-yl) carbamate (CID 175184747) is (6-nitro-1,2-benzoxazol-3-yl) carbamate.
What is the SMILES notation for (6-nitro-1,2-benzoxazol-3-yl) carbamate?
The canonical SMILES for (6-nitro-1,2-benzoxazol-3-yl) carbamate is NC(=O)Oc1noc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of (6-nitro-1,2-benzoxazol-3-yl) carbamate?
The InChIKey is DYXCHPATCGUFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O5/c9-8(12)15-7-5-2-1-4(11(13)14)3-6(5)16-10-7/h1-3H,(H2,9,12).
What are the key properties of (6-nitro-1,2-benzoxazol-3-yl) carbamate?
(6-nitro-1,2-benzoxazol-3-yl) carbamate has a molecular weight of 223.14 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-1,2-benzoxazol-3-yl) carbamate is sourced from PubChem (CID 175184747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).