4-(1,2-benzoxazol-3-yl)-2-nitroaniline

C13H9N3O3 — CID 19786934

IUPAC4-(1,2-benzoxazol-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2noc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O3/c14-10-6-5-8(7-11(10)16(17)18)13-9-3-1-2-4-12(9)19-15-13/h1-7H,14H2
InChIKeyDVGJEUWEZXZJQF-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.99
Rot. Bonds2

About 4-(1,2-benzoxazol-3-yl)-2-nitroaniline

4-(1,2-benzoxazol-3-yl)-2-nitroaniline (PubChem CID 19786934) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)-2-nitroaniline
PubChem CID19786934
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name4-(1,2-benzoxazol-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2noc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O3/c14-10-6-5-8(7-11(10)16(17)18)13-9-3-1-2-4-12(9)19-15-13/h1-7H,14H2
InChIKeyDVGJEUWEZXZJQF-UHFFFAOYSA-N
XLogP2.99
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(1,2-benzothiazol-3-yl)-2-nitroaniline
CID 19786930
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
CID 803669
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
CID 68606562
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
4-(2,4-difluorophenyl)-2-nitroaniline
CID 175739959

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-2-nitroaniline?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)-2-nitroaniline (CID 19786934) is 4-(1,2-benzoxazol-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-2-nitroaniline?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-2-nitroaniline is Nc1ccc(-c2noc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-2-nitroaniline?
The InChIKey is DVGJEUWEZXZJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-10-6-5-8(7-11(10)16(17)18)13-9-3-1-2-4-12(9)19-15-13/h1-7H,14H2.
What are the key properties of 4-(1,2-benzoxazol-3-yl)-2-nitroaniline?
4-(1,2-benzoxazol-3-yl)-2-nitroaniline has a molecular weight of 255.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-yl)-2-nitroaniline is sourced from PubChem (CID 19786934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).