N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine

C14H12N4O3 — CID 116650460

IUPACN-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESNc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C14H12N4O3/c15-10-3-1-9(2-4-10)8-16-14-17-12-6-5-11(18(19)20)7-13(12)21-14/h1-7H,8,15H2,(H,16,17)
InChIKeyRRTFNQRCINZZRS-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.93
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine

N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 116650460) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID116650460
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESNc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C14H12N4O3/c15-10-3-1-9(2-4-10)8-16-14-17-12-6-5-11(18(19)20)7-13(12)21-14/h1-7H,8,15H2,(H,16,17)
InChIKeyRRTFNQRCINZZRS-UHFFFAOYSA-N
XLogP2.93
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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

N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79881115
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79882402
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine (CID 116650460) is N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine is Nc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3o2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is RRTFNQRCINZZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-10-3-1-9(2-4-10)8-16-14-17-12-6-5-11(18(19)20)7-13(12)21-14/h1-7H,8,15H2,(H,16,17).
What are the key properties of N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 284.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 116650460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).