3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole

C10H10N2O3 — CID 163985719

IUPAC3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole
SMILESCN1COc2cc(/C=C/[N+](=O)[O-])ccc21
InChIInChI=1S/C10H10N2O3/c1-11-7-15-10-6-8(2-3-9(10)11)4-5-12(13)14/h2-6H,7H2,1H3/b5-4+
InChIKeyTWCYGULXCBRGGO-SNAWJCMRSA-N
MW206.20 g/mol
LogP1.72
Rot. Bonds2

About 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole

3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole (PubChem CID 163985719) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole
PubChem CID163985719
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole
SMILESCN1COc2cc(/C=C/[N+](=O)[O-])ccc21
InChIInChI=1S/C10H10N2O3/c1-11-7-15-10-6-8(2-3-9(10)11)4-5-12(13)14/h2-6H,7H2,1H3/b5-4+
InChIKeyTWCYGULXCBRGGO-SNAWJCMRSA-N
XLogP1.72
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine
CID 139716082
6-(2-nitroethenyl)-3,4-dihydro-2H-chromene
CID 3290864
4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
CID 146918099
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)
CID 142696874
5-(2-nitroethenyl)-1-benzofuran
CID 142472915
11-methyl-2,5,8-trioxa-11-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-15-carbaldehyde
CID 10989164
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
CID 54000738

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole?
The IUPAC name of 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole (CID 163985719) is 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole.
What is the SMILES notation for 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole?
The canonical SMILES for 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole is CN1COc2cc(/C=C/[N+](=O)[O-])ccc21.
What is the InChIKey of 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole?
The InChIKey is TWCYGULXCBRGGO-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-11-7-15-10-6-8(2-3-9(10)11)4-5-12(13)14/h2-6H,7H2,1H3/b5-4+.
What are the key properties of 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole?
3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole has a molecular weight of 206.20 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole is sourced from PubChem (CID 163985719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).