N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide

C9H17N5O — CID 83032119

IUPACN-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCOC2CCCC21
InChIInChI=1S/C9H17N5O/c10-8(11)13-9(12)14-4-5-15-7-3-1-2-6(7)14/h6-7H,1-5H2,(H5,10,11,12,13)
InChIKeyJCANASBEIKYZPC-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.55
Rot. Bonds

About N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide

N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide (PubChem CID 83032119) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
PubChem CID83032119
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC NameN-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCOC2CCCC21
InChIInChI=1S/C9H17N5O/c10-8(11)13-9(12)14-4-5-15-7-3-1-2-6(7)14/h6-7H,1-5H2,(H5,10,11,12,13)
InChIKeyJCANASBEIKYZPC-UHFFFAOYSA-N
XLogP-0.55
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide;hydrochloride
CID 122163365
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(cyclopentyl)methanimine
CID 63176563
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propan-1-imine
CID 63176498
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76923829
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide
CID 146236098
N-(diaminomethylidene)-2,3-dimethylpyrrolidine-1-carboximidamide
CID 130993955
N-(diaminomethylidene)-2-propan-2-ylpyrrolidine-1-carboximidamide
CID 83036360
N-amino-N'-cyclohexyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
CID 104884561
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide
CID 80589326
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
CID 145372138

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide (CID 83032119) is N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide is [H]/N=C(\N=C(N)N)N1CCOC2CCCC21.
What is the InChIKey of N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
The InChIKey is JCANASBEIKYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c10-8(11)13-9(12)14-4-5-15-7-3-1-2-6(7)14/h6-7H,1-5H2,(H5,10,11,12,13).
What are the key properties of N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide has a molecular weight of 211.27 g/mol, XLogP of -0.55, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide is sourced from PubChem (CID 83032119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).