N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine

C17H17N3O2 — CID 133375673

IUPACN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine
SMILESCc1nc(NCC2C3Cc4ccccc4C23)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O2/c1-10-15(20(21)22)6-7-16(19-10)18-9-14-13-8-11-4-2-3-5-12(11)17(13)14/h2-7,13-14,17H,8-9H2,1H3,(H,18,19)
InChIKeyPUOIHWPMQGNUSH-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.30
Rot. Bonds4

About N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine (PubChem CID 133375673) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine
PubChem CID133375673
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine
SMILESCc1nc(NCC2C3Cc4ccccc4C23)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O2/c1-10-15(20(21)22)6-7-16(19-10)18-9-14-13-8-11-4-2-3-5-12(11)17(13)14/h2-7,13-14,17H,8-9H2,1H3,(H,18,19)
InChIKeyPUOIHWPMQGNUSH-UHFFFAOYSA-N
XLogP3.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
CID 133375584
N-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]pyrimidin-2-amine
CID 125132573
6-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethylamino)-N,N-dimethylpyridine-3-carboxamide
CID 133375608
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 133375690
N-(2,2-dicyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80712219
N-cycloheptyl-N'-(6-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306791
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline
CID 133375641
6-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 80718363
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
CID 97066159
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504
N,N-dimethyl-N'-(6-methyl-5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 133361606

Frequently Asked Questions

What is the IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine (CID 133375673) is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine is Cc1nc(NCC2C3Cc4ccccc4C23)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine?
The InChIKey is PUOIHWPMQGNUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10-15(20(21)22)6-7-16(19-10)18-9-14-13-8-11-4-2-3-5-12(11)17(13)14/h2-7,13-14,17H,8-9H2,1H3,(H,18,19).
What are the key properties of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine?
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine has a molecular weight of 295.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133375673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).