N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine

C13H17N3O4 — CID 103354120

IUPACN-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNC1(CNc2cc3c(cc2[N+](=O)[O-])OCCO3)CCC1
InChIInChI=1S/C13H17N3O4/c14-13(2-1-3-13)8-15-9-6-11-12(20-5-4-19-11)7-10(9)16(17)18/h6-7,15H,1-5,8,14H2
InChIKeyIYZMEJMVVSYNGX-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.66
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine

N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 103354120) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID103354120
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNC1(CNc2cc3c(cc2[N+](=O)[O-])OCCO3)CCC1
InChIInChI=1S/C13H17N3O4/c14-13(2-1-3-13)8-15-9-6-11-12(20-5-4-19-11)7-10(9)16(17)18/h6-7,15H,1-5,8,14H2
InChIKeyIYZMEJMVVSYNGX-UHFFFAOYSA-N
XLogP1.66
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63886645
2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
CID 115306266
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114794496
6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114694589
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine (CID 103354120) is N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine is NC1(CNc2cc3c(cc2[N+](=O)[O-])OCCO3)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is IYZMEJMVVSYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-13(2-1-3-13)8-15-9-6-11-12(20-5-4-19-11)7-10(9)16(17)18/h6-7,15H,1-5,8,14H2.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 279.30 g/mol, XLogP of 1.66, 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]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 103354120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).