1-nitroethyl 1,3-benzoxazole-2-carboxylate

C10H8N2O5 — CID 169101899

IUPAC1-nitroethyl 1,3-benzoxazole-2-carboxylate
SMILESCC(OC(=O)c1nc2ccccc2o1)[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-6(12(14)15)16-10(13)9-11-7-4-2-3-5-8(7)17-9/h2-6H,1H3
InChIKeyUSDZBHFOFZNCGN-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.61
Rot. Bonds3

About 1-nitroethyl 1,3-benzoxazole-2-carboxylate

1-nitroethyl 1,3-benzoxazole-2-carboxylate (PubChem CID 169101899) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 1-nitroethyl 1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Name1-nitroethyl 1,3-benzoxazole-2-carboxylate
PubChem CID169101899
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name1-nitroethyl 1,3-benzoxazole-2-carboxylate
SMILESCC(OC(=O)c1nc2ccccc2o1)[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-6(12(14)15)16-10(13)9-11-7-4-2-3-5-8(7)17-9/h2-6H,1H3
InChIKeyUSDZBHFOFZNCGN-UHFFFAOYSA-N
XLogP1.61
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
CID 89207810
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55422209
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130

Frequently Asked Questions

What is the IUPAC name of 1-nitroethyl 1,3-benzoxazole-2-carboxylate?
The IUPAC name of 1-nitroethyl 1,3-benzoxazole-2-carboxylate (CID 169101899) is 1-nitroethyl 1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for 1-nitroethyl 1,3-benzoxazole-2-carboxylate?
The canonical SMILES for 1-nitroethyl 1,3-benzoxazole-2-carboxylate is CC(OC(=O)c1nc2ccccc2o1)[N+](=O)[O-].
What is the InChIKey of 1-nitroethyl 1,3-benzoxazole-2-carboxylate?
The InChIKey is USDZBHFOFZNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-6(12(14)15)16-10(13)9-11-7-4-2-3-5-8(7)17-9/h2-6H,1H3.
What are the key properties of 1-nitroethyl 1,3-benzoxazole-2-carboxylate?
1-nitroethyl 1,3-benzoxazole-2-carboxylate has a molecular weight of 236.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethyl 1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 169101899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).