2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline

C14H11N3O3 — CID 91686943

IUPAC2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
SMILESCc1c(N)cccc1-c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C14H11N3O3/c1-8-10(3-2-4-11(8)15)14-16-12-6-5-9(17(18)19)7-13(12)20-14/h2-7H,15H2,1H3
InChIKeyMKAKRLWOJNQDQR-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.29
Rot. Bonds2

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

2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline (PubChem CID 91686943) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
PubChem CID91686943
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
SMILESCc1c(N)cccc1-c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C14H11N3O3/c1-8-10(3-2-4-11(8)15)14-16-12-6-5-9(17(18)19)7-13(12)20-14/h2-7H,15H2,1H3
InChIKeyMKAKRLWOJNQDQR-UHFFFAOYSA-N
XLogP3.29
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.29
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

2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 81433215
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
CID 91684001
2-(6-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 63676176
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline (CID 91686943) is 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline is Cc1c(N)cccc1-c1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is MKAKRLWOJNQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-8-10(3-2-4-11(8)15)14-16-12-6-5-9(17(18)19)7-13(12)20-14/h2-7H,15H2,1H3.
What are the key properties of 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline?
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 269.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 91686943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).