(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium

C14H15N3O3 — CID 7427315

IUPAC(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
SMILESC[C@]12CCCCC1=NC(c1ccc([N+](=O)[O-])cc1)=[N+]2[O-]
InChIInChI=1S/C14H15N3O3/c1-14-9-3-2-4-12(14)15-13(16(14)18)10-5-7-11(8-6-10)17(19)20/h5-8H,2-4,9H2,1H3/t14-/m0/s1
InChIKeyWGYWWXUZIOIDPX-AWEZNQCLSA-N
MW273.29 g/mol
LogP2.64
Rot. Bonds2

About (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium

(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium (PubChem CID 7427315) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium.

Molecular Properties

Compound Name(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
PubChem CID7427315
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
SMILESC[C@]12CCCCC1=NC(c1ccc([N+](=O)[O-])cc1)=[N+]2[O-]
InChIInChI=1S/C14H15N3O3/c1-14-9-3-2-4-12(14)15-13(16(14)18)10-5-7-11(8-6-10)17(19)20/h5-8H,2-4,9H2,1H3/t14-/m0/s1
InChIKeyWGYWWXUZIOIDPX-AWEZNQCLSA-N
XLogP2.64
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 126549261
sodium;acetonitrile;1,4-dinitrobenzene;hydride
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1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 15325074
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
N,N,1-trimethyl-4-(4-nitrophenyl)cyclohex-3-en-1-amine
CID 165485999
2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
CID 103193771
4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate
CID 71601612
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium
CID 7731141

Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
The IUPAC name of (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium (CID 7427315) is (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium.
What is the SMILES notation for (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
The canonical SMILES for (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium is C[C@]12CCCCC1=NC(c1ccc([N+](=O)[O-])cc1)=[N+]2[O-].
What is the InChIKey of (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
The InChIKey is WGYWWXUZIOIDPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-14-9-3-2-4-12(14)15-13(16(14)18)10-5-7-11(8-6-10)17(19)20/h5-8H,2-4,9H2,1H3/t14-/m0/s1.
What are the key properties of (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium has a molecular weight of 273.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium is sourced from PubChem (CID 7427315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).