N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine

C12H14N4O3 — CID 103354028

IUPACN-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESNC1(CNc2nc3cc([N+](=O)[O-])ccc3o2)CCC1
InChIInChI=1S/C12H14N4O3/c13-12(4-1-5-12)7-14-11-15-9-6-8(16(17)18)2-3-10(9)19-11/h2-3,6H,1,4-5,7,13H2,(H,14,15)
InChIKeyNUGVIHUWYFCJEW-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.03
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine

N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 103354028) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID103354028
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESNC1(CNc2nc3cc([N+](=O)[O-])ccc3o2)CCC1
InChIInChI=1S/C12H14N4O3/c13-12(4-1-5-12)7-14-11-15-9-6-8(16(17)18)2-3-10(9)19-11/h2-3,6H,1,4-5,7,13H2,(H,14,15)
InChIKeyNUGVIHUWYFCJEW-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

[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 80725009
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
CID 114757008
5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
CID 79882076
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine (CID 103354028) is N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine is NC1(CNc2nc3cc([N+](=O)[O-])ccc3o2)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is NUGVIHUWYFCJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-12(4-1-5-12)7-14-11-15-9-6-8(16(17)18)2-3-10(9)19-11/h2-3,6H,1,4-5,7,13H2,(H,14,15).
What are the key properties of N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
N-[(1-aminocyclobutyl)methyl]-5-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]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 103354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).