N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine

C14H10BrN3O3 — CID 79881157

IUPACN-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCc3ccccc3Br)nc12
InChIInChI=1S/C14H10BrN3O3/c15-10-5-2-1-4-9(10)8-16-14-17-13-11(18(19)20)6-3-7-12(13)21-14/h1-7H,8H2,(H,16,17)
InChIKeyXVCSKGQGZQCVPX-UHFFFAOYSA-N
MW348.16 g/mol
LogP4.11
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine

N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881157) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79881157
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC NameN-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCc3ccccc3Br)nc12
InChIInChI=1S/C14H10BrN3O3/c15-10-5-2-1-4-9(10)8-16-14-17-13-11(18(19)20)6-3-7-12(13)21-14/h1-7H,8H2,(H,16,17)
InChIKeyXVCSKGQGZQCVPX-UHFFFAOYSA-N
XLogP4.11
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 115990568
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 79881157) is N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NCc3ccccc3Br)nc12.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is XVCSKGQGZQCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-10-5-2-1-4-9(10)8-16-14-17-13-11(18(19)20)6-3-7-12(13)21-14/h1-7H,8H2,(H,16,17).
What are the key properties of N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 348.16 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).