N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine

C14H13N3O3 — CID 15053109

IUPACN-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Nc1ccc2c(c1)CCC2
InChIInChI=1S/C14H13N3O3/c18-16-7-6-14(17(19)20)13(9-16)15-12-5-4-10-2-1-3-11(10)8-12/h4-9,15H,1-3H2
InChIKeyMRIHGYWNTRHYIN-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.46
Rot. Bonds3

About N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine

N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine (PubChem CID 15053109) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine
PubChem CID15053109
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Nc1ccc2c(c1)CCC2
InChIInChI=1S/C14H13N3O3/c18-16-7-6-14(17(19)20)13(9-16)15-12-5-4-10-2-1-3-11(10)8-12/h4-9,15H,1-3H2
InChIKeyMRIHGYWNTRHYIN-UHFFFAOYSA-N
XLogP2.46
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
CID 162540890
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030
N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
CID 118364709
(1R,2R,6R,7R)-4-[4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775256
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
2-(2,3-dihydro-1H-inden-5-ylamino)benzonitrile
CID 28517433
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
CID 124804679
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
3-bromo-4-nitro-1-oxidopyridin-1-ium
CID 548521
1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine
CID 138566613
6-(2-nitroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 170034457
1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
CID 147182523

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine (CID 15053109) is N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine is O=[N+]([O-])c1cc[n+]([O-])cc1Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
The InChIKey is MRIHGYWNTRHYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-16-7-6-14(17(19)20)13(9-16)15-12-5-4-10-2-1-3-11(10)8-12/h4-9,15H,1-3H2.
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine?
N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine has a molecular weight of 271.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine is sourced from PubChem (CID 15053109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).