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

C12H14N4O3 — CID 103353883

IUPACN-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESNC1(CNc2nc3c([N+](=O)[O-])cccc3o2)CCC1
InChIInChI=1S/C12H14N4O3/c13-12(5-2-6-12)7-14-11-15-10-8(16(17)18)3-1-4-9(10)19-11/h1,3-4H,2,5-7,13H2,(H,14,15)
InChIKeyCIMLEMQUTOCDFP-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.03
Rot. Bonds4

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

N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 103353883) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID103353883
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESNC1(CNc2nc3c([N+](=O)[O-])cccc3o2)CCC1
InChIInChI=1S/C12H14N4O3/c13-12(5-2-6-12)7-14-11-15-10-8(16(17)18)3-1-4-9(10)19-11/h1,3-4H,2,5-7,13H2,(H,14,15)
InChIKeyCIMLEMQUTOCDFP-UHFFFAOYSA-N
XLogP2.03
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
CID 103353989
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine
CID 106215112
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 103353883) is N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine is NC1(CNc2nc3c([N+](=O)[O-])cccc3o2)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is CIMLEMQUTOCDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-12(5-2-6-12)7-14-11-15-10-8(16(17)18)3-1-4-9(10)19-11/h1,3-4H,2,5-7,13H2,(H,14,15).
What are the key properties of N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 262.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 103353883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).