2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine

C10H11N5O3 — CID 74558917

IUPAC2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine
SMILESNC(N)=NN=C1CCOc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3/c11-10(12)14-13-7-4-5-18-9-6(7)2-1-3-8(9)15(16)17/h1-3H,4-5H2,(H4,11,12,14)
InChIKeyBRIBJEJLGGFGPM-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.35
Rot. Bonds2

About 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine

2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine (PubChem CID 74558917) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine.

Molecular Properties

Compound Name2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine
PubChem CID74558917
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine
SMILESNC(N)=NN=C1CCOc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3/c11-10(12)14-13-7-4-5-18-9-6(7)2-1-3-8(9)15(16)17/h1-3H,4-5H2,(H4,11,12,14)
InChIKeyBRIBJEJLGGFGPM-UHFFFAOYSA-N
XLogP0.35
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 121378947
1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine
CID 139581218
2-[(Z)-[(3Z)-3-(diaminomethylidenehydrazinylidene)-2-nitroinden-1-ylidene]amino]guanidine
CID 5477411
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine
CID 114747242
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336
N-[(E)-2,3-dihydrochromen-4-ylideneamino]-2-(2-nitrophenoxy)propanamide
CID 10736902
2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
CID 88784383
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393

Frequently Asked Questions

What is the IUPAC name of 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine?
The IUPAC name of 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine (CID 74558917) is 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine.
What is the SMILES notation for 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine?
The canonical SMILES for 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine is NC(N)=NN=C1CCOc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine?
The InChIKey is BRIBJEJLGGFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c11-10(12)14-13-7-4-5-18-9-6(7)2-1-3-8(9)15(16)17/h1-3H,4-5H2,(H4,11,12,14).
What are the key properties of 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine?
2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine has a molecular weight of 249.23 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine is sourced from PubChem (CID 74558917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).